 Entering Gaussian System, Link 0=g16
 Input=28_pantolactone_Boat_STD_B3LYPDBJ-def2SVPDr.in
 Output=28_pantolactone_Boat_STD_B3LYPDBJ-def2SVPDr.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/B3LYPDBJ_def2SVPD/28_pantolactone_Boat_STD/Gau-2597.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/B3LYPDBJ_def2SVPD/28_pantolactone_Boat_STD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=      2599.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                16-Jul-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=42GB
 %chk=28_pantolactone_Boat_STD_B3LYPDBJ-def2SVPDr
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Jul 16 13:10:02 2021, MaxMem=  5637144576 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "28_pantolactone_Boat_STD_B3LYPDBJ-def2SVPDr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  O                                                 1.011671000000     -1.084086000000     -0.813691000000
  C                                                 1.419413000000     -0.188289000000      0.111620000000
  O                                                 2.553619000000     -0.095356000000      0.484544000000
  C                                                 0.235828000000      0.696000000000      0.519965000000
  C                                                -0.979961000000     -0.126503000000      0.081048000000
  C                                                -0.385884000000     -0.883675000000     -1.120205000000
  O                                                 0.318123000000      1.909739000000     -0.219607000000
  H                                                 0.252519000000      0.889728000000      1.595205000000
  C                                                -2.196472000000      0.704842000000     -0.305200000000
  C                                                -1.329021000000     -1.118373000000      1.197513000000
  H                                                -0.452245000000     -0.301310000000     -2.040275000000
  H                                                -0.831807000000     -1.864662000000     -1.274620000000
  H                                                 1.179565000000      2.308118000000     -0.044321000000
  H                                                -1.948274000000      1.441050000000     -1.067010000000
  H                                                -2.593106000000      1.235162000000      0.562058000000
  H                                                -2.987301000000      0.056387000000     -0.689334000000
  H                                                -0.472039000000     -1.735350000000      1.475951000000
  H                                                -2.129645000000     -1.785340000000      0.874079000000
  H                                                -1.668393000000     -0.590170000000      2.089853000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          16          12          16          12          12          12          16           1          12          12
 AtmWgt=  15.9949146  12.0000000  15.9949146  12.0000000  12.0000000  12.0000000  15.9949146   1.0078250  12.0000000  12.0000000
 NucSpn=           0           0           0           0           0           0           0           1           0           0
 AtZEff=   5.6000000   3.6000000   5.6000000   3.6000000   3.6000000   3.6000000   5.6000000   1.0000000   3.6000000   3.6000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000
 AtZNuc=   8.0000000   6.0000000   8.0000000   6.0000000   6.0000000   6.0000000   8.0000000   1.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1           1           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.085645
 Leave Link  101 at Fri Jul 16 13:10:03 2021, MaxMem=  5637144576 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.011671   -1.084086   -0.813691
      2          6           0        1.419413   -0.188289    0.111620
      3          8           0        2.553619   -0.095356    0.484544
      4          6           0        0.235828    0.696000    0.519965
      5          6           0       -0.979961   -0.126503    0.081048
      6          6           0       -0.385884   -0.883675   -1.120205
      7          8           0        0.318123    1.909739   -0.219607
      8          1           0        0.252519    0.889728    1.595205
      9          6           0       -2.196472    0.704842   -0.305200
     10          6           0       -1.329021   -1.118373    1.197513
     11          1           0       -0.452245   -0.301310   -2.040275
     12          1           0       -0.831807   -1.864662   -1.274620
     13          1           0        1.179565    2.308118   -0.044321
     14          1           0       -1.948274    1.441050   -1.067010
     15          1           0       -2.593106    1.235162    0.562058
     16          1           0       -2.987301    0.056387   -0.689334
     17          1           0       -0.472039   -1.735350    1.475951
     18          1           0       -2.129645   -1.785340    0.874079
     19          1           0       -1.668393   -0.590170    2.089853
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  C    1.350891   0.000000
     3  O    2.245129   1.197553   0.000000
     4  C    2.355690   1.532836   2.449419   0.000000
     5  C    2.384139   2.400364   3.556679   1.532091   0.000000
     6  C    1.444741   2.293480   3.440544   2.360520   1.539235
     7  O    3.130005   2.392545   3.084425   1.423693   2.433454
     8  H    3.205469   2.173657   2.738434   1.092680   2.201001
     9  C    3.708235   3.747806   4.881329   2.568474   1.523227
    10  C    3.086253   3.098082   4.077963   2.489934   1.533670
    11  H    2.064049   2.854213   3.930947   2.832473   2.192955
    12  H    2.054304   3.130476   4.205498   3.304144   2.209294
    13  H    3.482408   2.512746   2.818583   1.951405   3.256785
    14  H    3.898943   3.922401   5.003489   2.800695   2.170919
    15  H    4.501779   4.281287   5.316490   2.880162   2.165119
    16  H    4.160279   4.485590   5.665934   3.501438   2.157858
    17  H    2.804996   2.798640   3.581491   2.706741   2.189093
    18  H    3.634307   3.965820   4.994071   3.446434   2.168504
    19  H    3.982118   3.689100   4.543924   2.782955   2.173528
                    6          7          8          9         10
     6  C    0.000000
     7  O    3.018255   0.000000
     8  H    3.305445   2.082851   0.000000
     9  C    2.542803   2.789676   3.105363   0.000000
    10  C    2.513246   3.727033   2.586870   2.516889   0.000000
    11  H    1.090909   2.965980   3.889984   2.658036   3.452477
    12  H    1.088589   4.084299   4.122902   3.066665   2.629755
    13  H    3.714256   0.965149   2.357815   3.746489   4.424477
    14  H    2.801471   2.464613   3.497833   1.088099   3.473066
    15  H    3.491605   3.088901   3.047015   1.091189   2.746059
    16  H    2.799417   3.818558   4.050927   1.092457   2.773111
    17  H    2.733642   4.097066   2.725847   3.478607   1.092065
    18  H    2.798369   4.565230   3.653863   2.756115   1.091079
    19  H    3.469214   3.940736   2.474809   2.773482   1.091074
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.781675   0.000000
    13  H    3.668208   4.792843   0.000000
    14  H    2.494227   3.495330   3.403098   0.000000
    15  H    3.703535   4.010545   3.968876   1.764103   0.000000
    16  H    2.894736   2.946039   4.780074   1.771866   1.763769
    17  H    3.797461   2.777012   4.624787   4.328445   3.762721
    18  H    3.675524   2.511490   5.343288   3.769657   3.071740
    19  H    4.315138   3.693763   4.589732   3.764302   2.553642
                   16         17         18         19
    16  H    0.000000
    17  H    3.771647   0.000000
    18  H    2.563551   1.764201   0.000000
    19  H    3.143475   1.766232   1.766152   0.000000
 Stoichiometry    C6H10O3
 Framework group  C1[X(C6H10O3)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.14D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.011671   -1.084086   -0.813691
      2          6           0        1.419413   -0.188289    0.111620
      3          8           0        2.553619   -0.095356    0.484544
      4          6           0        0.235828    0.696000    0.519965
      5          6           0       -0.979961   -0.126503    0.081048
      6          6           0       -0.385884   -0.883675   -1.120205
      7          8           0        0.318123    1.909739   -0.219607
      8          1           0        0.252519    0.889728    1.595205
      9          6           0       -2.196472    0.704842   -0.305200
     10          6           0       -1.329021   -1.118373    1.197513
     11          1           0       -0.452245   -0.301310   -2.040275
     12          1           0       -0.831807   -1.864662   -1.274620
     13          1           0        1.179565    2.308118   -0.044321
     14          1           0       -1.948274    1.441050   -1.067010
     15          1           0       -2.593106    1.235162    0.562058
     16          1           0       -2.987301    0.056387   -0.689334
     17          1           0       -0.472039   -1.735350    1.475951
     18          1           0       -2.129645   -1.785340    0.874079
     19          1           0       -1.668393   -0.590170    2.089853
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.4824118           1.4960408           1.2565744
 Leave Link  202 at Fri Jul 16 13:10:03 2021, MaxMem=  5637144576 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8     11     12     13     14     15     16     17     18     19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2      4      5      6      9     10
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   287 symmetry adapted cartesian basis functions of A   symmetry.
 There are   269 symmetry adapted basis functions of A   symmetry.
   269 basis functions,   397 primitive gaussians,   287 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       497.0319268020 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0310723187 Hartrees.
 Nuclear repulsion after empirical dispersion term =      497.0008544833 Hartrees.
 Leave Link  301 at Fri Jul 16 13:10:04 2021, MaxMem=  5637144576 cpu:               5.8 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   269 RedAO= T EigKep=  1.33D-05  NBF=   269
 NBsUse=   269 1.00D-06 EigRej= -1.00D+00 NBFU=   269
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   287   287   287   287   287 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Fri Jul 16 13:10:06 2021, MaxMem=  5637144576 cpu:               6.2 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Jul 16 13:10:06 2021, MaxMem=  5637144576 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "28_pantolactone_Boat_STD_B3LYPDBJ-def2SVPDr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Jul 16 13:10:07 2021, MaxMem=  5637144576 cpu:               4.5 elap:               0.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5637144576 LenX=  5636974675 LenY=  5636891865
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -460.055533256937    
 DIIS: error= 2.93D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -460.055533256937     IErMin= 1 ErrMin= 2.93D-03
 ErrMax= 2.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-03 BMatP= 9.68D-03
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.257 Goal=   None    Shift=    0.000
 GapD=    0.257 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=1.53D-02 MaxDP=2.28D+00              OVMax= 1.77D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.24D-02    CP:  1.34D+00
 E= -460.063860319471     Delta-E=       -0.008327062534 Rises=F Damp=F
 DIIS: error= 7.56D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -460.063860319471     IErMin= 2 ErrMin= 7.56D-04
 ErrMax= 7.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 9.68D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03
 Coeff-Com:  0.871D-01 0.913D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.865D-01 0.914D+00
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=7.57D-04 MaxDP=1.23D-01 DE=-8.33D-03 OVMax= 7.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.36D-04    CP:  1.35D+00  1.04D+00
 E= -460.063609154975     Delta-E=        0.000251164496 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -460.063860319471     IErMin= 2 ErrMin= 7.56D-04
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.40D-04
 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01
 Coeff-Com: -0.142D-01 0.565D+00 0.449D+00
 Coeff-En:   0.000D+00 0.589D+00 0.411D+00
 Coeff:     -0.335D-02 0.584D+00 0.420D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=6.58D-03 DE= 2.51D-04 OVMax= 4.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.74D-05    CP:  1.35D+00  1.04D+00  6.35D-01
 E= -460.064347688290     Delta-E=       -0.000738533315 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -460.064347688290     IErMin= 4 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 6.40D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com: -0.103D-01 0.270D+00 0.211D+00 0.528D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.270D+00 0.211D+00 0.529D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=6.13D-05 MaxDP=8.16D-03 DE=-7.39D-04 OVMax= 7.16D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.94D-05    CP:  1.35D+00  1.04D+00  5.95D-01  8.36D-01
 E= -460.064360298078     Delta-E=       -0.000012609788 Rises=F Damp=F
 DIIS: error= 2.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -460.064360298078     IErMin= 5 ErrMin= 2.78D-05
 ErrMax= 2.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 1.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-02 0.435D-01 0.356D-01 0.181D+00 0.743D+00
 Coeff:     -0.235D-02 0.435D-01 0.356D-01 0.181D+00 0.743D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=2.42D-03 DE=-1.26D-05 OVMax= 1.57D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.51D-06    CP:  1.35D+00  1.04D+00  6.08D-01  8.50D-01  8.50D-01
 E= -460.064360638260     Delta-E=       -0.000000340182 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -460.064360638260     IErMin= 6 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 4.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-03 0.458D-02 0.467D-02 0.664D-01 0.452D+00 0.473D+00
 Coeff:     -0.593D-03 0.458D-02 0.467D-02 0.664D-01 0.452D+00 0.473D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=1.22D-04 DE=-3.40D-07 OVMax= 1.47D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.35D+00  1.04D+00  6.08D-01  8.53D-01  8.80D-01
                    CP:  7.85D-01
 E= -460.064360768566     Delta-E=       -0.000000130306 Rises=F Damp=F
 DIIS: error= 5.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -460.064360768566     IErMin= 7 ErrMin= 5.87D-06
 ErrMax= 5.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-04-0.281D-02-0.182D-02 0.156D-01 0.181D+00 0.299D+00
 Coeff-Com:  0.509D+00
 Coeff:     -0.525D-04-0.281D-02-0.182D-02 0.156D-01 0.181D+00 0.299D+00
 Coeff:      0.509D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=4.13D-05 DE=-1.30D-07 OVMax= 5.81D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.65D-07    CP:  1.35D+00  1.04D+00  6.08D-01  8.54D-01  8.91D-01
                    CP:  7.42D-01  8.29D-01
 E= -460.064360785977     Delta-E=       -0.000000017410 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -460.064360785977     IErMin= 8 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 2.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04-0.202D-02-0.150D-02 0.175D-02 0.572D-01 0.123D+00
 Coeff-Com:  0.303D+00 0.519D+00
 Coeff:      0.258D-04-0.202D-02-0.150D-02 0.175D-02 0.572D-01 0.123D+00
 Coeff:      0.303D+00 0.519D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=4.64D-07 MaxDP=4.58D-05 DE=-1.74D-08 OVMax= 1.31D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.35D+00  1.04D+00  6.08D-01  8.55D-01  8.92D-01
                    CP:  7.45D-01  7.79D-01  7.44D-01
 E= -460.064360787829     Delta-E=       -0.000000001853 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -460.064360787829     IErMin= 9 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.782D-03-0.604D-03-0.801D-03 0.118D-01 0.328D-01
 Coeff-Com:  0.106D+00 0.257D+00 0.595D+00
 Coeff:      0.199D-04-0.782D-03-0.604D-03-0.801D-03 0.118D-01 0.328D-01
 Coeff:      0.106D+00 0.257D+00 0.595D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=4.46D-06 DE=-1.85D-09 OVMax= 2.63D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.29D-08    CP:  1.35D+00  1.04D+00  6.08D-01  8.54D-01  8.92D-01
                    CP:  7.51D-01  7.90D-01  7.44D-01  8.47D-01
 E= -460.064360787931     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -460.064360787931     IErMin=10 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 1.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-05-0.170D-03-0.135D-03-0.631D-03-0.145D-03 0.350D-02
 Coeff-Com:  0.238D-01 0.794D-01 0.328D+00 0.566D+00
 Coeff:      0.678D-05-0.170D-03-0.135D-03-0.631D-03-0.145D-03 0.350D-02
 Coeff:      0.238D-01 0.794D-01 0.328D+00 0.566D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=1.72D-06 DE=-1.02D-10 OVMax= 7.74D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.05D-08    CP:  1.35D+00  1.04D+00  6.08D-01  8.54D-01  8.92D-01
                    CP:  7.52D-01  7.94D-01  7.53D-01  8.39D-01  8.43D-01
 E= -460.064360787942     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -460.064360787942     IErMin=11 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 2.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-06 0.412D-05 0.218D-05-0.179D-03-0.118D-02-0.185D-02
 Coeff-Com: -0.374D-03 0.548D-02 0.671D-01 0.212D+00 0.719D+00
 Coeff:      0.901D-06 0.412D-05 0.218D-05-0.179D-03-0.118D-02-0.185D-02
 Coeff:     -0.374D-03 0.548D-02 0.671D-01 0.212D+00 0.719D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=9.42D-07 DE=-1.17D-11 OVMax= 1.60D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.56D-09    CP:  1.35D+00  1.04D+00  6.08D-01  8.54D-01  8.92D-01
                    CP:  7.52D-01  7.94D-01  7.53D-01  8.53D-01  8.30D-01
                    CP:  8.35D-01
 E= -460.064360787930     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 8.36D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -460.064360787942     IErMin=12 ErrMin= 8.36D-09
 ErrMax= 8.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-14 BMatP= 7.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-06 0.772D-05 0.576D-05-0.491D-04-0.475D-03-0.946D-03
 Coeff-Com: -0.108D-02-0.128D-02 0.134D-01 0.631D-01 0.295D+00 0.633D+00
 Coeff:      0.136D-06 0.772D-05 0.576D-05-0.491D-04-0.475D-03-0.946D-03
 Coeff:     -0.108D-02-0.128D-02 0.134D-01 0.631D-01 0.295D+00 0.633D+00
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.78D-09 MaxDP=1.09D-07 DE= 1.23D-11 OVMax= 6.59D-08

 SCF Done:  E(RB3LYP) =  -460.064360788     A.U. after   12 cycles
            NFock= 12  Conv=0.28D-08     -V/T= 2.0101
 KE= 4.554815074629D+02 PE=-2.066897471915D+03 EE= 6.543507491811D+02
 Leave Link  502 at Fri Jul 16 13:11:49 2021, MaxMem=  5637144576 cpu:             812.1 elap:             101.7
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   269
 NBasis=   269 NAE=    35 NBE=    35 NFC=     0 NFV=     0
 NROrb=    269 NOA=    35 NOB=    35 NVA=   234 NVB=   234

 **** Warning!!: The largest alpha MO coefficient is  0.64960431D+02

 Leave Link  801 at Fri Jul 16 13:11:50 2021, MaxMem=  5637144576 cpu:               0.9 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5754 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5637144576 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.085645
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.37D-13 8.33D-09 XBig12= 1.00D+00 3.37D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.37D-13 8.33D-09 XBig12= 2.55D-01 7.71D-02.
     11 vectors produced by pass  2 Test12= 1.37D-13 8.33D-09 XBig12= 3.88D-02 2.62D-02.
     11 vectors produced by pass  3 Test12= 1.37D-13 8.33D-09 XBig12= 2.38D-03 7.68D-03.
     11 vectors produced by pass  4 Test12= 1.37D-13 8.33D-09 XBig12= 9.87D-05 1.51D-03.
     11 vectors produced by pass  5 Test12= 1.37D-13 8.33D-09 XBig12= 3.00D-06 2.27D-04.
     11 vectors produced by pass  6 Test12= 1.37D-13 8.33D-09 XBig12= 4.90D-08 2.92D-05.
     11 vectors produced by pass  7 Test12= 1.37D-13 8.33D-09 XBig12= 5.25D-10 4.29D-06.
      9 vectors produced by pass  8 Test12= 1.37D-13 8.33D-09 XBig12= 5.78D-12 3.52D-07.
      7 vectors produced by pass  9 Test12= 1.37D-13 8.33D-09 XBig12= 5.87D-14 3.24D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   104 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.085645:
                1             2             3 
      1  0.923879D+02
      2  0.217764D+01  0.785867D+02
      3  0.423206D+01  0.112433D+01  0.756141D+02
 Isotropic polarizability for W=    0.085645       82.20 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.085645:
                 1             2             3 
      1  -0.320872D+02  0.391802D+01  0.152661D+02
      2   0.192131D+02  0.206497D+01 -0.254271D+02
      3   0.128741D+02 -0.598300D+01  0.101609D+02
      4  -0.784889D+01 -0.584131D+02  0.752081D+01
      5   0.268591D+02  0.933451D+01 -0.647334D+02
      6  -0.292053D+01  0.768890D-01 -0.144083D+02
 Dipole-magnetic dipole polarizability for W=    0.085645:
                 1             2             3 
      1   0.380462D+01  0.100282D+02  0.448694D+01
      2   0.432177D+01  0.715498D+01 -0.261637D+02
      3  -0.105525D+02  0.280335D+02 -0.854872D+01
 DQ contribution to OR G for W=    0.085645:
                 1             2             3 
      1   0.181371D+01  0.255040D+02  0.842531D+01
      2  -0.115929D+02  0.104413D+02 -0.776075D+02
      3  -0.117669D+02  0.776261D+02 -0.122550D+02
 Optical Rotation G' tensor for W=    0.085645:
                 1             2             3 
      1  -0.243446D+00 -0.184861D+01  0.109870D+01
      2  -0.184861D+01  0.238283D+00 -0.465136D+00
      3   0.109870D+01 -0.465136D+00  0.241604D+01
 OR G Eigenvalues:    -1.9333     1.0628     3.2814  Iso=    -0.8036
 Eigenvectors:
   (1)   0.768560   0.627028  -0.127091
   (2)  -0.447656   0.668968   0.593369
   (3)   0.457078  -0.399146   0.794834
 w=    0.085645 a.u., Optical Rotation Beta=     -0.8036 au.
 Molar Mass =    130.1432 grams/mole, [Alpha] ( 5320.0 A) =     -292.86 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   36315 ScalPx= 3.56D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.51D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 2.28D-14 2.78D-09 XBig12= 1.00D+00 3.15D-01.
     30 vectors produced by pass  1 Test12= 2.28D-14 2.78D-09 XBig12= 3.68D-02 6.30D-02.
     30 vectors produced by pass  2 Test12= 2.28D-14 2.78D-09 XBig12= 1.06D-03 4.15D-03.
     30 vectors produced by pass  3 Test12= 2.28D-14 2.78D-09 XBig12= 1.95D-05 5.57D-04.
     30 vectors produced by pass  4 Test12= 2.28D-14 2.78D-09 XBig12= 1.79D-07 4.41D-05.
     30 vectors produced by pass  5 Test12= 2.28D-14 2.78D-09 XBig12= 6.31D-10 2.21D-06.
     30 vectors produced by pass  6 Test12= 2.28D-14 2.78D-09 XBig12= 1.58D-12 1.23D-07.
      1 vectors produced by pass  7 Test12= 2.28D-14 2.78D-09 XBig12= 2.35D-15 3.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   211 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.62D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   36315 ScalPx= 1.62D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   36315 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.15D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.923879D+02  0.217764D+01  0.423206D+01
      2   0.217764D+01  0.785867D+02  0.112433D+01
      3   0.423206D+01  0.112433D+01  0.756141D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.380462D+01  0.100282D+02  0.448694D+01
      2   0.432177D+01  0.715498D+01 -0.261637D+02
      3  -0.105525D+02  0.280335D+02 -0.854872D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.320872D+02  0.391802D+01  0.152661D+02
      2   0.192131D+02  0.206497D+01 -0.254271D+02
      3   0.128741D+02 -0.598300D+01  0.101609D+02
      4  -0.784889D+01 -0.584131D+02  0.752081D+01
      5   0.268591D+02  0.933451D+01 -0.647334D+02
      6  -0.292053D+01  0.768890D-01 -0.144083D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.379955D+01 -0.199914D+01 -0.118852D+01 -0.125319D+01  0.516962D+00
      2  -0.199914D+01  0.293375D+00  0.544674D+00  0.516962D+00 -0.389009D+01
      3  -0.118852D+01  0.544674D+00 -0.459055D+00  0.400534D-01 -0.126563D+01
                 6             7             8             9            10 
      1   0.400534D-01 -0.642015D+00 -0.364981D+00  0.233963D+00 -0.779870D+01
      2  -0.126563D+01 -0.364981D+00 -0.182511D+01 -0.152102D+01 -0.155997D+01
      3  -0.839235D+00  0.233963D+00 -0.152102D+01 -0.291066D+01 -0.357158D+01
                11            12            13            14            15 
      1  -0.155997D+01 -0.357158D+01 -0.124468D+01  0.660380D+00  0.102588D+01
      2  -0.152899D+01  0.723065D+00  0.660380D+00  0.275309D+00  0.440613D+00
      3   0.723065D+00 -0.616373D+00  0.102588D+01  0.440613D+00  0.674652D+00
                16            17            18            19            20 
      1  -0.225294D+01  0.942516D+00  0.236849D+00  0.176941D+02  0.558602D+00
      2   0.942516D+00  0.533917D+00  0.887209D+00  0.558602D+00  0.355819D+01
      3   0.236849D+00  0.887209D+00  0.152712D+01  0.415504D+01  0.220775D+00
                21            22            23            24            25 
      1   0.415504D+01  0.717249D-01  0.315233D+01 -0.377310D+00  0.296942D+01
      2   0.220775D+00  0.315233D+01  0.962157D+00  0.935412D+00 -0.151448D+00
      3   0.318397D+01 -0.377310D+00  0.935412D+00  0.912116D-02  0.406133D+01
                26            27            28            29            30 
      1  -0.151448D+00  0.406133D+01  0.133604D+01  0.337918D+01  0.134838D+01
      2   0.864454D+00  0.356585D-01  0.337918D+01 -0.328946D+00 -0.167103D+00
      3   0.356585D-01  0.288224D+01  0.134838D+01 -0.167103D+00  0.231211D+00
                31            32            33            34            35 
      1   0.225974D+01 -0.307730D+00  0.231317D+00  0.144533D+01 -0.314886D+00
      2  -0.307730D+00 -0.247674D+01  0.135147D+01 -0.314886D+00  0.267228D+01
      3   0.231317D+00  0.135147D+01 -0.735653D+00  0.641435D-01 -0.200758D+01
                36            37            38            39            40 
      1   0.641435D-01 -0.163960D+01 -0.331589D+01  0.107975D+01 -0.292925D+01
      2  -0.200758D+01 -0.331589D+01 -0.726050D+00 -0.255250D+01 -0.253767D+00
      3  -0.637558D+01  0.107975D+01 -0.255250D+01 -0.137143D+01 -0.253083D+01
                41            42            43            44            45 
      1  -0.253767D+00 -0.253083D+01  0.114480D+01 -0.286459D+01 -0.105362D+01
      2   0.240493D+00 -0.896576D+00 -0.286459D+01 -0.195650D+01  0.382669D+01
      3  -0.896576D+00  0.473465D+01 -0.105362D+01  0.382669D+01  0.691393D+00
                46            47            48            49            50 
      1  -0.184508D+01  0.137064D+01 -0.922478D+00  0.391060D+00  0.234476D+01
      2   0.137064D+01  0.251867D+01  0.757966D+00  0.234476D+01  0.280100D+01
      3  -0.922478D+00  0.757966D+00  0.264398D+01  0.956061D+00  0.169184D+01
                51            52            53            54            55 
      1   0.956061D+00 -0.114263D+01  0.119861D+01  0.165225D+01 -0.440535D+01
      2   0.169184D+01  0.119861D+01  0.695976D+00 -0.313752D+01 -0.221704D+01
      3  -0.455097D+01  0.165225D+01 -0.313752D+01  0.262006D+01 -0.100937D+01
                56            57            58            59            60 
      1  -0.221704D+01 -0.100937D+01 -0.855208D+00 -0.115111D+01 -0.191394D+00
      2  -0.331791D+01 -0.628168D-01 -0.115111D+01  0.424998D+01 -0.139318D+01
      3  -0.628168D-01 -0.787557D+00 -0.191394D+00 -0.139318D+01 -0.154041D+00
                61            62            63            64            65 
      1  -0.190590D+01 -0.373371D+00 -0.120139D+00 -0.168331D+00 -0.953346D-01
      2  -0.373371D+00 -0.323959D+01  0.182096D+01 -0.953346D-01 -0.341726D-01
      3  -0.120139D+00  0.182096D+01 -0.830145D+00  0.114752D+01  0.489637D-01
                66            67            68            69            70 
      1   0.114752D+01  0.295632D-01  0.121483D+00  0.472118D-01  0.130812D+01
      2   0.489637D-01  0.121483D+00  0.134321D+01  0.114717D+01  0.387037D+00
      3   0.678274D-01  0.472118D-01  0.114717D+01  0.992934D+00  0.164428D+00
                71            72            73            74            75 
      1   0.387037D+00  0.164428D+00  0.180507D+01  0.325423D+01 -0.106911D+00
      2   0.176497D+01  0.129376D+01  0.325423D+01  0.132403D+00  0.338827D+01
      3   0.129376D+01  0.844774D+01 -0.106911D+00  0.338827D+01  0.108788D+01
                76            77            78            79            80 
      1   0.398868D+01  0.967202D+00  0.342151D+01 -0.245911D-01  0.324233D+01
      2   0.967202D+00 -0.147906D+01  0.134175D+01  0.324233D+01  0.118649D+01
      3   0.342151D+01  0.134175D+01 -0.367664D+01  0.202102D+01 -0.390041D+01
                81            82            83            84            85 
      1   0.202102D+01  0.434579D+00  0.447150D+01 -0.907205D+00  0.412112D+01
      2  -0.390041D+01  0.447150D+01  0.199107D+00  0.303366D+01  0.391833D+00
      3  -0.137855D+00 -0.907205D+00  0.303366D+01  0.478181D+00  0.315029D+01
                86            87            88            89            90 
      1   0.391833D+00  0.315029D+01 -0.405157D+00  0.340660D+01  0.982966D+00
      2   0.152594D+01  0.304242D+00  0.340660D+01  0.149002D+01 -0.315836D+01
      3   0.304242D+00 -0.423226D+01  0.982966D+00 -0.315836D+01 -0.235298D+01
                91            92            93            94            95 
      1  -0.500860D-01  0.417272D+00 -0.117453D+01  0.121842D+01 -0.746978D+00
      2   0.417272D+00 -0.287170D+00  0.656001D-01 -0.746978D+00  0.931518D+00
      3  -0.117453D+01  0.656001D-01 -0.756219D+00  0.195546D+00 -0.182891D+01
                96            97            98            99           100 
      1   0.195546D+00 -0.169574D+01  0.704764D-01 -0.102098D+01 -0.189255D+01
      2  -0.182891D+01  0.704764D-01 -0.128741D+01  0.153509D+01 -0.205183D+01
      3   0.361634D+01 -0.102098D+01  0.153509D+01 -0.823810D+01 -0.631789D+00
               101           102           103           104           105 
      1  -0.205183D+01 -0.631789D+00 -0.222884D+01 -0.229434D+01 -0.818385D+00
      2  -0.244199D+01 -0.990981D+00 -0.229434D+01 -0.699679D+01 -0.241667D+01
      3  -0.990981D+00 -0.117812D+01 -0.818385D+00 -0.241667D+01 -0.165139D+01
               106           107           108           109           110 
      1  -0.216276D+00 -0.476452D+00 -0.948022D+00  0.493097D+01  0.357136D+01
      2  -0.476452D+00 -0.105070D+01 -0.106829D+01  0.357136D+01  0.481211D+01
      3  -0.948022D+00 -0.106829D+01 -0.167342D+01 -0.245415D-01 -0.188971D+00
               111           112           113           114           115 
      1  -0.245415D-01  0.263082D+01  0.226813D+01 -0.119804D-01  0.533795D+00
      2  -0.188971D+00  0.226813D+01  0.401178D+01 -0.666131D-01  0.445971D+00
      3   0.913073D+00 -0.119804D-01 -0.666131D-01  0.631777D+00  0.612125D+00
               116           117           118           119           120 
      1   0.445971D+00  0.612125D+00  0.643373D+00  0.257658D+00 -0.519340D+00
      2   0.654482D+00  0.748155D+00  0.257658D+00  0.535857D+00 -0.588599D+00
      3   0.748155D+00 -0.110214D+00 -0.519340D+00 -0.588599D+00  0.514054D+00
               121           122           123           124           125 
      1   0.929235D+00 -0.524096D+00 -0.220496D-01 -0.133547D+01  0.133686D+00
      2  -0.524096D+00  0.418298D+01 -0.248605D+01  0.133686D+00 -0.285512D+01
      3  -0.220496D-01 -0.248605D+01  0.275022D+01 -0.573237D+00  0.287101D+01
               126           127           128           129           130 
      1  -0.573237D+00 -0.299156D+01  0.118483D+01  0.140798D+01  0.138826D+01
      2   0.287101D+01  0.118483D+01 -0.121887D+01 -0.102910D+01 -0.174960D+01
      3  -0.382021D+01  0.140798D+01 -0.102910D+01 -0.133287D+01 -0.126973D+01
               131           132           133           134           135 
      1  -0.174960D+01 -0.126973D+01  0.306867D+01 -0.191273D+01 -0.214154D+01
      2   0.281475D+01  0.134663D+01 -0.191273D+01  0.225734D+01  0.209500D+01
      3   0.134663D+01  0.185952D+01 -0.214154D+01  0.209500D+01  0.371021D+01
               136           137           138           139           140 
      1  -0.700291D+01 -0.179224D+01 -0.182652D+01 -0.420679D+01 -0.180802D+01
      2  -0.179224D+01 -0.148507D+01 -0.806562D+00 -0.180802D+01 -0.189279D+01
      3  -0.182652D+01 -0.806562D+00 -0.154385D+01 -0.141055D+01 -0.808776D+00
               141           142           143           144           145 
      1  -0.141055D+01 -0.228533D+01 -0.843843D+00 -0.191811D+01  0.348880D+01
      2  -0.808776D+00 -0.843843D+00 -0.781360D+00 -0.227620D+00 -0.216577D+01
      3  -0.874293D+00 -0.191811D+01 -0.227620D+00 -0.144437D+01  0.100348D+01
               146           147           148           149           150 
      1  -0.216577D+01  0.100348D+01 -0.209337D+01  0.160771D+01 -0.952420D+00
      2   0.279033D+01 -0.169545D+01  0.160771D+01 -0.371670D+01  0.149334D+01
      3  -0.169545D+01  0.189097D+01 -0.952420D+00  0.149334D+01 -0.988045D+00
               151           152           153           154           155 
      1   0.834150D+00 -0.886482D+00  0.842687D+00 -0.481623D+01 -0.325746D+01
      2  -0.886482D+00  0.990668D+00 -0.905163D+00 -0.325746D+01 -0.295575D+01
      3   0.842687D+00 -0.905163D+00  0.172455D+01  0.767732D-01 -0.162510D+00
               156           157           158           159           160 
      1   0.767732D-01 -0.305029D+01 -0.268958D+01 -0.268998D+00 -0.127426D+01
      2  -0.162510D+00 -0.268958D+01 -0.414799D+01  0.153823D-01 -0.107567D+01
      3  -0.119920D+01 -0.268998D+00  0.153823D-01 -0.526572D+00 -0.785364D+00
               161           162           163           164           165 
      1  -0.107567D+01 -0.785364D+00 -0.152209D+01 -0.106115D-01  0.166385D+01
      2  -0.138107D+01 -0.308545D+00 -0.106115D-01 -0.515112D+00 -0.538380D+00
      3  -0.308545D+00 -0.455831D+00  0.166385D+01 -0.538380D+00 -0.176647D+01
               166           167           168           169           170 
      1   0.832993D+00 -0.505587D+00 -0.121421D+01  0.187603D+01 -0.562758D+00
      2  -0.505587D+00  0.126105D+01  0.109455D+01 -0.562758D+00  0.126625D+01
      3  -0.121421D+01  0.109455D+01  0.295989D+01 -0.231076D+01  0.112098D+01
               171 
      1  -0.231076D+01
      2   0.112098D+01
      3   0.674607D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.549469D+00 -0.488552D+00  0.761203D+00 -0.467935D+01  0.328124D+01
      2   0.680448D+01 -0.157663D+01  0.643721D+01 -0.495247D+01  0.727956D-01
      3  -0.646116D+01 -0.407680D+01  0.117184D+01  0.796653D+01  0.341527D+01
                 6             7             8             9            10 
      1  -0.378898D+01  0.247905D+01  0.160905D+00 -0.393984D+01 -0.277942D+01
      2  -0.758136D+00 -0.557022D+01 -0.369487D+01 -0.270489D+01  0.489135D+00
      3   0.266007D+01  0.401437D+01 -0.105036D+01  0.168106D+01  0.524362D+01
                11            12            13            14            15 
      1  -0.348241D+01 -0.775353D+00  0.168918D+01 -0.105476D+02 -0.259029D+01
      2   0.289803D+01 -0.959261D+01  0.852816D+01 -0.140331D+01 -0.543272D+00
      3   0.111582D+02 -0.240167D+01  0.727093D+01 -0.575539D+01 -0.413080D+00
                16            17            18            19            20 
      1  -0.230227D+01  0.710290D+01  0.774870D+01  0.156021D+01  0.518960D+01
      2  -0.698080D+01  0.210658D+01 -0.360983D+01  0.246241D+01  0.202447D+01
      3  -0.800096D+01  0.508841D+01  0.290349D+00 -0.664096D+01 -0.192504D+02
                21            22            23            24            25 
      1   0.411497D-01 -0.335993D+00  0.332195D+01 -0.192610D+01  0.236835D+01
      2   0.172407D+02 -0.794283D+00  0.277413D+01  0.170992D+00  0.370384D+01
      3  -0.213836D+01 -0.355265D+01 -0.126512D+01 -0.131637D+01  0.129032D+01
                26            27            28            29            30 
      1   0.205211D+01 -0.100914D+01  0.250676D+01 -0.191156D+01  0.192742D+01
      2   0.457495D-01  0.731284D+01  0.204481D+01 -0.419938D+01  0.528767D+00
      3  -0.452056D+01 -0.269364D+01 -0.110608D+01 -0.180065D+01  0.152743D+01
                31            32            33            34            35 
      1  -0.277483D+01  0.228581D+00  0.204101D+01  0.782486D+00  0.448038D+01
      2  -0.443021D+01  0.174591D+01 -0.186403D+01 -0.535214D+01  0.213822D+00
      3   0.377078D+01  0.733056D+01 -0.293777D+00  0.342540D+01 -0.144802D+01
                36            37            38            39            40 
      1   0.675438D+00 -0.355278D+00  0.127017D+00 -0.787409D+00  0.972249D+00
      2  -0.258492D+01 -0.115975D+01  0.533988D+01  0.715212D+01  0.508473D+01
      3   0.970556D-01 -0.516462D+01 -0.490438D+01 -0.424459D+01  0.434359D+01
                41            42            43            44            45 
      1   0.886507D+00 -0.305465D+01  0.219991D+00  0.523181D+01 -0.110801D+01
      2   0.866891D+00 -0.402181D+01 -0.286943D+01 -0.354794D+01 -0.212114D+01
      3  -0.110673D+01 -0.374841D+00 -0.316016D+01 -0.233326D+00  0.542298D+01
                46            47            48            49            50 
      1  -0.152712D+01 -0.329871D+01  0.423482D+00 -0.383247D+01 -0.550630D+01
      2  -0.570798D+01  0.917501D+00 -0.316555D+01  0.338133D+00  0.234233D+01
      3   0.798061D+01  0.187380D+01  0.259481D+01  0.499102D+01 -0.107806D-01
                51            52            53            54            55 
      1  -0.114880D+02 -0.100967D+01 -0.301181D+01  0.962714D+01  0.287356D+01
      2   0.506840D+01 -0.575261D+01  0.268549D+01  0.144446D+01 -0.240388D+01
      3   0.180022D+01 -0.175386D+00 -0.605659D+00 -0.549998D+01 -0.130513D+02
                56            57            58            59            60 
      1   0.106677D+01  0.112691D+01  0.227376D+01  0.512035D+01 -0.680898D+01
      2  -0.263287D+01  0.154937D+01 -0.793759D+00 -0.238142D+01  0.448000D+00
      3  -0.709645D+01 -0.107230D+01  0.153828D+01 -0.592792D+01  0.320637D+00
                61            62            63            64            65 
      1   0.100852D+01  0.954771D+00  0.439211D+01 -0.734097D+00  0.157800D+00
      2  -0.299655D+01 -0.345126D+00 -0.119131D+01  0.810734D+00  0.969438D+00
      3  -0.447429D+01  0.195839D+01 -0.137209D+01 -0.164406D+00 -0.104311D+01
                66            67            68            69            70 
      1   0.158838D+00  0.799302D-01  0.280003D+00 -0.342083D+00  0.978078D+00
      2   0.469733D+00 -0.498854D-01  0.255699D+00  0.134616D+00 -0.416869D+01
      3   0.121192D+00  0.922113D+00 -0.270092D+00 -0.352971D+00  0.172875D+01
                71            72            73            74            75 
      1   0.326281D+01 -0.510349D+01 -0.765363D+00 -0.299138D+01 -0.256709D+01
      2  -0.656350D+00  0.291805D+01  0.158409D+01 -0.784681D+01 -0.185176D+01
      3  -0.391198D+00 -0.414973D+00  0.110588D+02  0.151582D+01  0.882078D+01
                76            77            78            79            80 
      1  -0.315531D+01 -0.279970D+00  0.140336D+01 -0.414908D+01  0.514889D+01
      2  -0.811891D+01 -0.314445D+01  0.105722D+02 -0.939240D+01  0.118293D+02
      3   0.965653D+01 -0.376769D+01  0.647613D+01  0.890843D+01  0.586278D+01
                81            82            83            84            85 
      1   0.199668D+01  0.526684D+01  0.440115D+01  0.579011D+01  0.535563D+01
      2   0.777116D+00  0.426422D+00 -0.127789D+02  0.305661D+01 -0.116069D+02
      3  -0.824571D+01  0.577954D+01 -0.870146D+01  0.701635D+01 -0.273662D+01
                86            87            88            89            90 
      1   0.402196D+01 -0.743843D+01  0.618127D+01 -0.958378D+00 -0.966307D+01
      2  -0.103587D+01  0.887914D+00 -0.314220D+01 -0.136465D+00  0.343552D+01
      3   0.252167D+01 -0.392667D+01  0.556120D+01 -0.321769D+01 -0.594754D+01
                91            92            93            94            95 
      1  -0.190543D+01  0.725932D+00 -0.578999D+00  0.244066D+01 -0.460207D+01
      2  -0.614326D-01  0.108654D+01 -0.621774D+00  0.324980D+01 -0.703984D+00
      3   0.175446D+00 -0.168785D+01  0.563285D+00 -0.861393D+00  0.183935D+01
                96            97            98            99           100 
      1   0.560681D+01 -0.157564D+01  0.618501D+01 -0.101401D+02  0.243525D+01
      2  -0.189247D+01 -0.472526D+01 -0.827222D+00  0.219938D+01 -0.268998D+01
      3  -0.162222D+01  0.128927D+01 -0.971533D+00  0.315424D+01  0.185255D+01
               101           102           103           104           105 
      1   0.270139D+01 -0.577692D+00  0.278784D+01  0.787844D+01 -0.948459D+00
      2  -0.210543D+01  0.137615D+01 -0.399570D+01 -0.239163D+01  0.171859D+00
      3  -0.349012D+00 -0.196434D+00  0.421148D+01 -0.189937D+01 -0.392409D+00
               106           107           108           109           110 
      1  -0.512549D+00  0.988794D+00 -0.391202D+00 -0.156760D+01 -0.585746D+00
      2  -0.689795D+00 -0.505024D+00 -0.774110D+00  0.178747D+01  0.189737D+01
      3   0.618594D+00  0.243289D+00  0.126149D+01  0.121079D+02  0.367021D+01
               111           112           113           114           115 
      1  -0.236618D+01 -0.103069D+01 -0.271446D+00 -0.175316D+01 -0.130586D+01
      2   0.180471D+01  0.100298D+01  0.125492D+01  0.912236D+00 -0.202614D-01
      3   0.299107D+00  0.515931D+01  0.404790D+01  0.643611D-02  0.142993D+01
               116           117           118           119           120 
      1  -0.477360D+00  0.193478D+00  0.388174D-02 -0.349482D+00 -0.263511D+00
      2   0.828344D+00  0.441909D+00  0.247027D+01  0.153136D+01 -0.100996D+01
      3   0.978460D-01  0.789863D+00  0.198985D+01  0.136837D+01 -0.171854D+01
               121           122           123           124           125 
      1  -0.245877D-01 -0.748192D+00 -0.304158D+01  0.228359D+00  0.578867D+00
      2   0.187678D+01  0.594563D+01 -0.709426D+01 -0.174543D+01 -0.677256D+01
      3   0.219940D+01  0.100818D+02 -0.638788D+01 -0.235413D+01 -0.714522D+01
               126           127           128           129           130 
      1   0.291768D+01 -0.173785D+01  0.105601D+01  0.215898D+01  0.170999D+01
      2   0.875984D+01 -0.406075D+01  0.327135D+01  0.528253D+01  0.304036D+01
      3   0.654008D+01  0.468051D+00 -0.342620D+01 -0.165379D+01 -0.173227D+01
               131           132           133           134           135 
      1  -0.145164D+01 -0.369973D+01  0.214908D+01 -0.617703D+00 -0.536370D+01
      2  -0.407223D+01 -0.601709D+01  0.406425D+01 -0.571862D+01 -0.109950D+02
      3   0.605591D+01  0.241762D+01 -0.160296D+01  0.520275D+01  0.394993D+01
               136           137           138           139           140 
      1   0.204757D+01  0.194058D+01  0.950293D+00  0.131575D+01  0.210943D+01
      2   0.182418D+01  0.136549D+01  0.523732D+01  0.170208D+01  0.139269D+01
      3  -0.906842D+01 -0.749299D+01 -0.365952D+01 -0.554110D+01 -0.757451D+01
               141           142           143           144           145 
      1  -0.417987D+00  0.145286D+01  0.156297D+01  0.582478D+00 -0.196882D+01
      2   0.283040D+01  0.247914D+01  0.353150D+00  0.324792D+01 -0.844312D+01
      3  -0.284615D+01 -0.373964D+01 -0.338911D+01 -0.193692D+01 -0.967858D+01
               146           147           148           149           150 
      1   0.242090D+01  0.115194D+01  0.126115D+01 -0.343176D+01 -0.845457D+00
      2   0.519153D+01 -0.198961D+01  0.518738D+01 -0.433230D+01  0.208236D+01
      3   0.503849D+01 -0.300315D+01  0.708361D+01 -0.618014D+01  0.310846D+01
               151           152           153           154           155 
      1  -0.889417D-02  0.135910D+01  0.114749D+01 -0.465717D+01 -0.433816D+01
      2  -0.344979D+01  0.254939D+01 -0.285723D+01  0.597874D+01  0.449228D+01
      3  -0.276992D+01  0.220740D+01 -0.234030D+01  0.233489D+01 -0.224245D+01
               156           157           158           159           160 
      1  -0.345142D+01 -0.423619D+01 -0.554392D+01 -0.251567D+01 -0.219275D+01
      2   0.404941D+01  0.488914D+01  0.382838D+01  0.223180D+01  0.176736D+01
      3  -0.310263D-02  0.195777D+01 -0.341593D+01  0.391288D+00  0.642235D+00
               161           162           163           164           165 
      1  -0.901403D+00 -0.173799D+01  0.185356D+01 -0.234114D+01 -0.312268D+01
      2   0.153433D+01  0.225831D+01 -0.417899D-01  0.717586D+00  0.185380D+01
      3  -0.115939D+01  0.554246D+00  0.125549D+01 -0.184594D+01 -0.258645D+01
               166           167           168           169           170 
      1  -0.193078D+01  0.469157D+01  0.380119D+01 -0.370251D+01  0.619015D+01
      2  -0.157485D+00 -0.101418D+01 -0.331967D+01 -0.135246D+01 -0.103177D+01
      3  -0.453847D+00  0.297100D+01  0.286070D+01 -0.263105D+01  0.347121D+01
               171 
      1   0.973849D+01
      2  -0.807211D+01
      3   0.470985D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.778949D+01 -0.193758D+01 -0.370252D+01  0.300043D+01 -0.103160D+02
      2  -0.399726D+01 -0.215396D+00 -0.243881D+00 -0.282482D+01  0.160031D+02
      3  -0.379223D+01  0.215297D+01  0.394640D+01 -0.175612D+00 -0.568713D+01
      4  -0.608643D+01  0.142710D+02  0.429174D+01  0.689099D+01 -0.730579D+01
      5  -0.627673D+01  0.495164D+01  0.133088D+02  0.335012D+01 -0.497887D+01
      6   0.351851D+01  0.199219D+00 -0.110243D+01 -0.149204D+01  0.832570D+01
                 6             7             8             9            10 
      1  -0.548622D+01  0.226206D+01 -0.477967D+01 -0.101872D+02 -0.524911D+02
      2   0.228102D+01  0.621442D+00  0.174774D+01 -0.270944D+01  0.309213D+02
      3   0.320521D+01 -0.288350D+01  0.303192D+01  0.128966D+02  0.215698D+02
      4  -0.276122D+01  0.327232D+01  0.280631D+01 -0.395599D+01 -0.390702D+01
      5   0.502666D+00  0.676613D+01 -0.427584D+01 -0.419820D+01 -0.190554D+02
      6   0.807653D+01 -0.117471D+01  0.964033D+01  0.900846D+01  0.300363D+01
                11            12            13            14            15 
      1   0.184320D+01 -0.892544D+01 -0.666002D+01  0.134995D+01  0.845283D+01
      2  -0.756429D+01  0.843264D+01  0.208622D+01 -0.435565D+00 -0.187410D+01
      3   0.572109D+01  0.492804D+00  0.457380D+01 -0.914380D+00 -0.657873D+01
      4  -0.155161D+02  0.968684D+00  0.497732D+01 -0.308959D+01  0.125658D+01
      5   0.818397D+00 -0.186045D+02 -0.193356D+01  0.530853D+00 -0.125266D+01
      6  -0.510025D+01  0.106262D+01 -0.403784D+00 -0.560766D+01  0.526363D+00
                16            17            18            19            20 
      1  -0.163434D+02  0.870389D+01 -0.135433D+00  0.103036D+03  0.695700D+00
      2   0.823626D+01 -0.816772D+01  0.309416D+00 -0.566553D+02  0.409899D+01
      3   0.810709D+01 -0.536172D+00 -0.173983D+00 -0.463807D+02 -0.479469D+01
      4  -0.161398D+01 -0.724808D+01  0.170446D+01 -0.242121D-01  0.252050D+02
      5  -0.958505D+00  0.353791D+01 -0.636364D+01  0.243073D+02 -0.727224D+00
      6   0.200247D+01 -0.215953D+01 -0.549295D+01 -0.538826D+01  0.269169D+01
                21            22            23            24            25 
      1   0.158364D+02  0.375540D+01  0.922143D+01 -0.173805D+01  0.133644D+02
      2  -0.122345D+02 -0.306645D+01  0.934958D-01  0.764548D+00 -0.107034D+02
      3  -0.360190D+01 -0.688950D+00 -0.931492D+01  0.973498D+00 -0.266102D+01
      4  -0.854728D+00  0.213072D+02  0.157668D+01  0.548208D+01 -0.131953D+01
      5   0.287544D+02 -0.120122D+01  0.433607D+01  0.436745D+00  0.274366D+02
      6  -0.243624D+01  0.331560D+01 -0.484842D+00  0.492983D+01 -0.260814D+01
                26            27            28            29            30 
      1  -0.174989D+01  0.123834D+02 -0.642426D+01  0.468174D+01  0.232476D+01
      2   0.150697D+01 -0.136612D+02  0.436851D+01 -0.524570D+01 -0.115479D+01
      3   0.242920D+00  0.127778D+01  0.205575D+01  0.563962D+00 -0.116997D+01
      4   0.594822D+01 -0.121961D+01  0.834637D+00 -0.150362D+00 -0.447465D+00
      5  -0.351305D+00  0.173404D+02  0.242020D+01 -0.700121D-01 -0.537740D+00
      6   0.504813D+01 -0.178476D+01  0.118617D+01 -0.862151D+00 -0.232445D+01
                31            32            33            34            35 
      1  -0.664977D+01  0.100733D+02 -0.678152D+01  0.150882D+00 -0.104987D+02
      2   0.483065D+01 -0.164484D+02  0.481604D+01 -0.991581D+00  0.177283D+02
      3   0.181911D+01  0.637508D+01  0.196548D+01  0.840698D+00 -0.722959D+01
      4  -0.356542D+01 -0.170326D+01  0.161944D+01 -0.811611D+00 -0.894405D+00
      5  -0.116521D+01  0.413784D+00 -0.382465D+01 -0.253335D+01 -0.968152D+00
      6   0.128514D+01  0.188117D+01 -0.370093D+01 -0.855178D-01 -0.109897D+01
                36            37            38            39            40 
      1   0.919814D+01  0.239675D+01  0.839432D+01 -0.483816D+01  0.144199D+02
      2   0.119892D+02 -0.128057D+01 -0.190604D+01  0.360570D+01 -0.435210D+01
      3  -0.211873D+02 -0.111618D+01 -0.648827D+01  0.123246D+01 -0.100678D+02
      4   0.934720D+00  0.124121D+02  0.330804D+00  0.513434D+01 -0.279095D+00
      5  -0.543017D+01 -0.533754D+01  0.583645D+01  0.293068D+01  0.109899D+02
      6  -0.101063D+02 -0.282241D+01  0.502703D+01  0.103221D+01  0.374481D+01
                41            42            43            44            45 
      1   0.234539D+00  0.719429D+01 -0.319753D+01  0.718656D+01  0.336417D+01
      2   0.381185D+01 -0.433073D+01  0.131427D+01 -0.280043D+01 -0.652817D+01
      3  -0.404639D+01 -0.286357D+01  0.188326D+01 -0.438613D+01  0.316400D+01
      4  -0.383899D+00  0.314573D+01  0.864077D+01  0.188028D+01 -0.873166D+01
      5   0.417177D+01 -0.942517D+01  0.449276D+01 -0.933973D+01  0.286806D+01
      6   0.465259D+01 -0.519889D+01 -0.251384D+01 -0.534657D+01  0.328638D+01
                46            47            48            49            50 
      1  -0.378251D+01  0.366958D+01  0.778301D+01  0.210378D+01  0.685439D+01
      2  -0.798242D+00 -0.694262D+01 -0.962513D+00 -0.774351D+01 -0.115230D+02
      3   0.458075D+01  0.327304D+01 -0.682049D+01  0.563973D+01  0.466858D+01
      4  -0.228604D+01 -0.121535D+02 -0.387559D+01 -0.667933D+01 -0.856080D+01
      5   0.404579D+01 -0.579759D+01 -0.757654D+01 -0.469874D+01 -0.705131D+01
      6   0.706627D+00 -0.930317D+01 -0.548436D+01 -0.847829D+01 -0.114988D+02
                51            52            53            54            55 
      1  -0.805119D+01  0.630772D+01 -0.629267D+01  0.689622D+01  0.462436D+01
      2  -0.110425D+02 -0.186570D+01 -0.683953D+01  0.102272D+02 -0.908291D+01
      3   0.190937D+02 -0.444202D+01  0.131322D+02 -0.171234D+02  0.445854D+01
      4  -0.518260D+01 -0.150431D+01 -0.260375D+01  0.154818D+01 -0.185283D+02
      5   0.471788D+01 -0.264287D+01  0.164976D+01 -0.644412D+01 -0.143706D+01
      6  -0.246456D+01 -0.203283D+01 -0.174135D+00  0.647637D+01 -0.360723D+01
                56            57            58            59            60 
      1   0.191803D+01 -0.119215D+00  0.352592D+01 -0.211248D+02  0.619954D+01
      2  -0.102483D+02  0.506936D+00 -0.675736D+01  0.306409D+02 -0.252199D+01
      3   0.833026D+01 -0.387721D+00  0.323144D+01 -0.951601D+01 -0.367754D+01
      4  -0.710386D+01 -0.283183D+01 -0.459496D+00 -0.577269D+01 -0.205808D+01
      5  -0.677660D+00  0.331565D+01 -0.114225D+00 -0.141005D+01  0.183232D+01
      6  -0.201563D+01 -0.927107D+00 -0.192680D+01 -0.486014D+01  0.897289D+01
                61            62            63            64            65 
      1  -0.115741D+01  0.949180D+01 -0.843077D+01  0.322567D+00 -0.406748D+00
      2  -0.284668D+00 -0.145723D+02  0.282253D+01 -0.332442D+01 -0.179859D+00
      3   0.144208D+01  0.508051D+01  0.560824D+01  0.300186D+01  0.586607D+00
      4  -0.528020D+01 -0.399331D+01  0.171836D+00 -0.382265D+00  0.235272D+01
      5   0.328747D+01  0.190949D+01 -0.233346D+01  0.105860D+01  0.116364D+01
      6  -0.115121D+01  0.112618D+02 -0.616857D+01  0.208587D+01  0.175722D+00
                66            67            68            69            70 
      1   0.387783D+00  0.338803D+00 -0.588071D+01 -0.362380D+01  0.475245D+00
      2  -0.704834D+00 -0.228856D+00  0.314908D+01  0.114771D+01 -0.342903D+00
      3   0.317051D+00 -0.109947D+00  0.273163D+01  0.247609D+01 -0.132343D+00
      4   0.248427D+01  0.170621D+01  0.467985D+00  0.210974D+00  0.155631D+01
      5   0.655778D+01  0.711112D+00  0.461435D+00  0.540410D+00  0.574686D+01
      6   0.583749D+00  0.227970D+00  0.474861D+01  0.837817D+01  0.827967D+00
                71            72            73            74            75 
      1  -0.469838D+01 -0.187805D+02 -0.124063D+02 -0.163972D+02 -0.388012D+01
      2   0.902463D+00 -0.155855D+02  0.106568D+02  0.100453D+02  0.577585D+01
      3   0.379592D+01  0.343660D+02  0.174955D+01  0.635185D+01 -0.189574D+01
      4   0.759922D+00  0.155192D+00 -0.177507D+02 -0.105235D+01 -0.161161D+02
      5   0.109450D+01  0.513216D+01 -0.181208D+01 -0.178069D+02 -0.821667D+01
      6   0.759039D+01  0.167018D+02 -0.537107D+01  0.360416D+01  0.327530D+00
                76            77            78            79            80 
      1  -0.227843D+02 -0.579892D+00 -0.205372D+02 -0.421765D+01 -0.190028D+02
      2   0.144868D+02  0.634993D+00  0.107283D+02  0.666258D+01  0.863829D+01
      3   0.829749D+01 -0.551010D-01  0.980887D+01 -0.244493D+01  0.103645D+02
      4  -0.396599D+01  0.448855D+01 -0.120480D+01 -0.191468D+02  0.891582D+00
      5  -0.221728D+02 -0.398884D+01  0.137777D+02 -0.127966D+02  0.157403D+02
      6   0.346100D+01  0.198237D+01 -0.916952D+01  0.382970D+01 -0.985872D+01
                81            82            83            84            85 
      1  -0.278200D+01  0.368442D+01 -0.198416D+02  0.442704D+01 -0.195802D+02
      2  -0.174939D+01 -0.104340D+02  0.233031D+01 -0.115394D+02 -0.331735D+00
      3   0.453139D+01  0.674958D+01  0.175113D+02  0.711240D+01  0.199120D+02
      4   0.164573D+02 -0.132447D+02 -0.143471D+02 -0.513380D+01 -0.143071D+02
      5   0.361082D+01  0.653686D+00  0.840890D+00 -0.489714D+01 -0.199842D+01
      6   0.209984D-01  0.769061D+01 -0.734297D+01  0.640687D+01 -0.705884D+01
                86            87            88            89            90 
      1  -0.212984D+01 -0.297997D+01  0.139833D+01 -0.417347D+01 -0.186209D+01
      2  -0.402517D+01  0.104682D+02 -0.116560D+02  0.765187D+01  0.145437D+02
      3   0.615501D+01 -0.748818D+01  0.102576D+02 -0.347840D+01 -0.126816D+02
      4  -0.493575D+01 -0.731580D+01 -0.896795D+01 -0.100228D+02  0.925307D+01
      5  -0.331410D+01  0.183227D+02 -0.592826D+01  0.155776D+02  0.935975D+01
      6  -0.912127D+00  0.554705D+01  0.708133D+01  0.608628D+01 -0.783181D+01
                91            92            93            94            95 
      1  -0.457988D+00 -0.631045D+00 -0.117894D+00 -0.476858D+00 -0.500488D+01
      2  -0.410901D+01  0.127335D+01 -0.166296D+01  0.257825D+01 -0.123929D+01
      3   0.456700D+01 -0.642300D+00  0.178085D+01 -0.210139D+01  0.624417D+01
      4  -0.227442D+00  0.216959D+01  0.747839D+00  0.161594D+01 -0.579144D-02
      5   0.172241D+01 -0.126318D+01  0.835177D+01 -0.283107D+01  0.243698D+01
      6  -0.830240D+00  0.110701D+01  0.621727D+00  0.286063D+01 -0.311101D+01
                96            97            98            99           100 
      1   0.772256D+01 -0.244987D+01  0.292869D+01 -0.217924D+02  0.227640D+00
      2   0.866080D+01 -0.191004D+01  0.460068D+01 -0.200420D+02  0.476537D+01
      3  -0.163834D+02  0.435991D+01 -0.752937D+01  0.418344D+02 -0.499301D+01
      4   0.207316D+01  0.775122D+00  0.178883D+01 -0.116627D+01  0.895743D+01
      5  -0.432999D+01  0.698869D+01 -0.954607D+00  0.884150D+01  0.501927D+01
      6   0.608147D+01 -0.139243D+00  0.568805D+01  0.133099D+00  0.584162D+01
               101           102           103           104           105 
      1  -0.334483D+01 -0.226129D+01 -0.359486D+01 -0.180619D+02 -0.709032D+01
      2   0.698927D+01  0.122520D+01  0.712083D+01  0.283751D+02  0.728649D+01
      3  -0.364444D+01  0.103609D+01 -0.352597D+01 -0.103132D+02 -0.196168D+00
      4   0.121461D+02  0.440924D+01  0.113730D+02  0.156341D+02  0.519875D+01
      5   0.617983D+01  0.505564D+01  0.530607D+01  0.662502D+01  0.418435D+01
      6   0.766137D+01  0.564106D+01  0.663298D+01  0.216419D+02  0.127584D+02
               106           107           108           109           110 
      1  -0.259277D+01 -0.354768D+01 -0.608981D+01  0.182189D+01 -0.357158D+01
      2   0.361000D+00  0.210308D+01  0.179247D+01  0.100411D+02  0.159907D+02
      3   0.223177D+01  0.144459D+01  0.429735D+01 -0.118630D+02 -0.124191D+02
      4   0.160991D+01  0.238866D+01  0.317207D+01  0.230520D+02  0.216594D+02
      5   0.250747D+01  0.288332D+01  0.343043D+01 -0.199563D+00 -0.169788D+00
      6   0.370994D+01  0.863593D+01  0.611349D+01  0.179194D+01  0.121035D+01
               111           112           113           114           115 
      1   0.191799D-02 -0.162990D+01 -0.605529D+01  0.594739D-02 -0.275607D+00
      2  -0.418552D+00  0.883784D+01  0.165237D+02  0.146367D+00  0.131148D+01
      3   0.416634D+00 -0.720794D+01 -0.104684D+02 -0.152314D+00 -0.103587D+01
      4   0.309372D+00  0.131380D+02  0.135698D+02  0.142155D+00  0.264837D+01
      5   0.210536D+01 -0.192005D+00  0.205505D+00  0.990604D+00  0.295719D+01
      6   0.321434D+01  0.904051D+00  0.118387D+01  0.284141D+01  0.355272D+01
               116           117           118           119           120 
      1  -0.864408D+00 -0.102545D+01 -0.217605D+01 -0.180283D+01  0.410875D+01
      2   0.196774D+01  0.143472D+01  0.128625D+01  0.107598D+01 -0.147797D+01
      3  -0.110334D+01 -0.409272D+00  0.889804D+00  0.726852D+00 -0.263078D+01
      4   0.264278D+01  0.330897D+01  0.132967D+01  0.135832D+01  0.939952D-01
      5   0.210605D+01  0.440894D+00  0.136797D+01  0.794371D+00  0.855260D+00
      6   0.469433D+01  0.230551D+00 -0.149438D+01 -0.111484D+01  0.863481D+00
               121           122           123           124           125 
      1  -0.343615D+01 -0.870819D+01  0.825470D+01  0.622375D+01  0.849732D+01
      2   0.108188D+01  0.118309D+02 -0.577565D+01 -0.320113D+01 -0.579678D+01
      3   0.235428D+01 -0.312275D+01 -0.247905D+01 -0.302262D+01 -0.270053D+01
      4   0.662999D+01 -0.161409D+02  0.930592D+01 -0.286813D+01  0.106448D+02
      5  -0.904133D+00  0.972265D+01 -0.117555D+02  0.581655D+01 -0.115008D+02
      6   0.642611D+00 -0.113654D+02  0.113201D+02 -0.135189D+01  0.117916D+02
               126           127           128           129           130 
      1  -0.831848D+01  0.161415D+02 -0.482909D+01 -0.648738D+01 -0.490383D+01
      2   0.692295D+00 -0.697838D+01 -0.295171D+00  0.186189D+01 -0.123641D+01
      3   0.762618D+01 -0.916313D+01  0.512426D+01  0.462549D+01  0.614024D+01
      4  -0.108050D+02 -0.100500D+02  0.993016D+01  0.811409D+01  0.128547D+02
      5   0.146222D+02 -0.870717D+01  0.699214D+01  0.102060D+02  0.791198D+01
      6  -0.123008D+02  0.403685D+01 -0.254544D+01 -0.294666D+01 -0.377535D+01
               131           132           133           134           135 
      1   0.197027D+01  0.327489D+01 -0.127800D+02  0.450779D+01  0.364092D+01
      2   0.531768D+01  0.110328D+01  0.519098D+01  0.145780D+01 -0.283283D+01
      3  -0.728794D+01 -0.437817D+01  0.758906D+01 -0.596559D+01 -0.808093D+00
      4  -0.160029D+02 -0.873072D+01  0.137904D+02 -0.134574D+02 -0.122408D+02
      5  -0.777560D+01 -0.100600D+02  0.147371D+02 -0.115288D+02 -0.209909D+02
      6   0.583981D+01  0.761093D+01 -0.562074D+01  0.825542D+01  0.982913D+01
               136           137           138           139           140 
      1   0.453990D+02  0.117087D+02  0.112119D+02  0.236669D+02  0.867430D+01
      2  -0.266185D+02 -0.758481D+01 -0.877227D+01 -0.140866D+02 -0.455163D+01
      3  -0.187805D+02 -0.412393D+01 -0.243961D+01 -0.958030D+01 -0.412267D+01
      4   0.850901D+01  0.989529D+01  0.391566D+01  0.116990D+02  0.116958D+02
      5   0.160723D+02  0.597821D+01  0.124760D+02  0.105628D+02  0.541546D+01
      6   0.150607D+01  0.111659D+01  0.170299D+00  0.191937D+01  0.239220D+01
               141           142           143           144           145 
      1   0.666948D+01  0.122961D+02  0.455284D+01  0.762003D+01 -0.899247D+01
      2  -0.554501D+01 -0.990186D+01 -0.365989D+01 -0.692102D+01  0.754337D+01
      3  -0.112446D+01 -0.239419D+01 -0.892946D+00 -0.699012D+00  0.144910D+01
      4   0.409625D+01  0.408548D+01  0.391680D+01  0.135971D+01 -0.664925D+01
      5   0.676769D+01  0.145976D+02  0.272645D+01  0.989945D+01  0.807683D+01
      6   0.312737D+01  0.369322D+00  0.347618D+01  0.933745D+00 -0.681090D+01
               146           147           148           149           150 
      1   0.130505D+02 -0.836690D+01  0.101404D+02 -0.143436D+02  0.785531D+01
      2  -0.108201D+02  0.317680D+01 -0.779850D+01  0.164495D+02 -0.554025D+01
      3  -0.223042D+01  0.519010D+01 -0.234192D+01 -0.210589D+01 -0.231506D+01
      4   0.410796D+01 -0.566302D+00  0.618915D+01  0.740808D-01  0.566153D+00
      5  -0.318496D+01  0.193722D+01 -0.379194D+01  0.214047D+01 -0.184950D+01
      6   0.102615D+02 -0.878730D+01  0.632723D+01 -0.128594D+02  0.839924D+01
               151           152           153           154           155 
      1  -0.472855D+01  0.687030D+01 -0.748448D+01  0.202114D+02  0.942331D+01
      2   0.242397D+01 -0.353765D+01  0.180041D-01 -0.123556D+01  0.526202D+01
      3   0.230459D+01 -0.333265D+01  0.746648D+01 -0.189758D+02 -0.146853D+02
      4  -0.779761D+00  0.128582D+01 -0.177245D+01  0.248915D+02  0.213506D+02
      5   0.368366D+01 -0.208539D+01 -0.110341D+00 -0.725893D+01 -0.492582D+01
      6  -0.536298D+01  0.750034D+01 -0.681665D+01 -0.414346D+01 -0.373781D+01
               156           157           158           159           160 
      1   0.173507D+01  0.871962D+01  0.177914D+01  0.149142D+01  0.534404D+01
      2   0.242381D+01  0.536575D+01  0.138414D+02  0.406056D+00  0.128271D+01
      3  -0.415888D+01 -0.140854D+02 -0.156205D+02 -0.189748D+01 -0.662675D+01
      4   0.449004D+00  0.200884D+02  0.225606D+02  0.946497D+00  0.641665D+01
      5   0.626346D+01 -0.469331D+01 -0.354268D+01  0.189144D+01  0.360669D+01
      6   0.349334D+01 -0.304236D+01 -0.589217D+01  0.385571D+01  0.201848D+01
               161           162           163           164           165 
      1   0.161555D+01  0.240418D+01  0.425955D+01  0.280930D+00 -0.347499D+01
      2   0.286315D+01 -0.574429D+00 -0.666044D+01  0.248454D+01  0.934155D+01
      3  -0.447870D+01 -0.182975D+01  0.240089D+01 -0.276547D+01 -0.586655D+01
      4   0.667706D+01  0.347290D+01  0.132764D+01  0.413284D+01  0.319529D-01
      5   0.983667D+00  0.110129D+01 -0.104279D+02  0.219190D+01  0.133288D+02
      6   0.220846D+01  0.253926D+01 -0.899947D+00 -0.103239D+01  0.591325D+00
               166           167           168           169           170 
      1  -0.140709D+01 -0.343263D+00 -0.158228D+01 -0.290108D+01  0.503414D+00
      2   0.494164D+01 -0.366646D+01 -0.967945D+01  0.106312D+02 -0.654335D+01
      3  -0.353455D+01  0.400972D+01  0.112617D+02 -0.773012D+01  0.603994D+01
      4   0.317439D+01 -0.398860D+01 -0.255840D+01 -0.502964D+00 -0.341130D+01
      5   0.686468D+01 -0.439855D+01 -0.114671D+02  0.146228D+02 -0.502682D+01
      6  -0.911863D+00  0.506768D+01  0.372258D+01  0.826815D+00  0.534729D+01
               171 
      1  -0.902786D+01
      2  -0.236350D+02
      3   0.326628D+02
      4  -0.164668D+01
      5  -0.265441D+02
      6  -0.364719D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 16 13:28:52 2021, MaxMem=  5637144576 cpu:            8137.7 elap:            1022.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.19710 -19.17135 -19.14274 -10.32460 -10.26433
 Alpha  occ. eigenvalues --  -10.25764 -10.22468 -10.19809 -10.19188  -1.11230
 Alpha  occ. eigenvalues --   -1.04155  -1.03197  -0.84080  -0.73592  -0.71003
 Alpha  occ. eigenvalues --   -0.70462  -0.59898  -0.57778  -0.54929  -0.52165
 Alpha  occ. eigenvalues --   -0.49995  -0.48186  -0.46168  -0.44118  -0.42994
 Alpha  occ. eigenvalues --   -0.41746  -0.40873  -0.40089  -0.39479  -0.37263
 Alpha  occ. eigenvalues --   -0.35989  -0.34723  -0.32029  -0.31584  -0.28022
 Alpha virt. eigenvalues --   -0.02454   0.00478   0.02001   0.03358   0.03971
 Alpha virt. eigenvalues --    0.05806   0.06064   0.06965   0.07964   0.08475
 Alpha virt. eigenvalues --    0.09031   0.09855   0.10976   0.11505   0.12372
 Alpha virt. eigenvalues --    0.12427   0.12996   0.14622   0.15685   0.16279
 Alpha virt. eigenvalues --    0.17248   0.17489   0.17840   0.18359   0.19221
 Alpha virt. eigenvalues --    0.19589   0.20416   0.20707   0.21820   0.23213
 Alpha virt. eigenvalues --    0.24429   0.25116   0.25834   0.27033   0.28233
 Alpha virt. eigenvalues --    0.28876   0.29375   0.30146   0.30607   0.31009
 Alpha virt. eigenvalues --    0.31123   0.32124   0.32547   0.33036   0.33420
 Alpha virt. eigenvalues --    0.33976   0.34131   0.34743   0.35829   0.36307
 Alpha virt. eigenvalues --    0.36973   0.37381   0.37632   0.38273   0.38971
 Alpha virt. eigenvalues --    0.39758   0.40333   0.40684   0.41694   0.42520
 Alpha virt. eigenvalues --    0.43223   0.43853   0.44289   0.45377   0.45571
 Alpha virt. eigenvalues --    0.46011   0.47429   0.47854   0.48665   0.48841
 Alpha virt. eigenvalues --    0.49903   0.50608   0.50963   0.51370   0.52128
 Alpha virt. eigenvalues --    0.53119   0.53600   0.54043   0.54786   0.55751
 Alpha virt. eigenvalues --    0.56233   0.56672   0.57357   0.57972   0.58427
 Alpha virt. eigenvalues --    0.59874   0.60580   0.61557   0.62715   0.63726
 Alpha virt. eigenvalues --    0.64406   0.65242   0.65709   0.66931   0.67577
 Alpha virt. eigenvalues --    0.69066   0.70239   0.70874   0.71073   0.72254
 Alpha virt. eigenvalues --    0.74024   0.74514   0.75911   0.77662   0.79011
 Alpha virt. eigenvalues --    0.80159   0.81140   0.82738   0.83599   0.84964
 Alpha virt. eigenvalues --    0.86843   0.88291   0.89410   0.89768   0.92232
 Alpha virt. eigenvalues --    0.94132   0.95699   0.96691   0.97385   0.98750
 Alpha virt. eigenvalues --    0.99902   1.01399   1.01728   1.02909   1.03758
 Alpha virt. eigenvalues --    1.04811   1.07440   1.09421   1.13430   1.13775
 Alpha virt. eigenvalues --    1.16186   1.17278   1.19756   1.21586   1.24758
 Alpha virt. eigenvalues --    1.28994   1.30018   1.32500   1.33183   1.34997
 Alpha virt. eigenvalues --    1.37130   1.39257   1.40783   1.41098   1.42891
 Alpha virt. eigenvalues --    1.46910   1.48020   1.52242   1.55582   1.56667
 Alpha virt. eigenvalues --    1.59725   1.60460   1.64488   1.66025   1.67621
 Alpha virt. eigenvalues --    1.70542   1.73537   1.74665   1.75599   1.77059
 Alpha virt. eigenvalues --    1.78900   1.80843   1.81656   1.83693   1.84970
 Alpha virt. eigenvalues --    1.87247   1.88633   1.89184   1.90466   1.92230
 Alpha virt. eigenvalues --    1.95958   1.96727   1.97647   2.01577   2.02171
 Alpha virt. eigenvalues --    2.02500   2.05120   2.06344   2.07732   2.08109
 Alpha virt. eigenvalues --    2.09406   2.12230   2.14559   2.16800   2.17248
 Alpha virt. eigenvalues --    2.18977   2.20519   2.23895   2.25388   2.27732
 Alpha virt. eigenvalues --    2.29305   2.31900   2.32340   2.35023   2.35418
 Alpha virt. eigenvalues --    2.38942   2.40551   2.42016   2.46471   2.49537
 Alpha virt. eigenvalues --    2.50307   2.57594   2.58067   2.59319   2.64323
 Alpha virt. eigenvalues --    2.64753   2.67198   2.71687   2.74210   2.83692
 Alpha virt. eigenvalues --    2.86434   2.88913   2.94890   2.96414   2.98090
 Alpha virt. eigenvalues --    3.02530   3.02726   3.05448   3.06734   3.10431
 Alpha virt. eigenvalues --    3.10612   3.12849   3.13472   3.15771   3.17737
 Alpha virt. eigenvalues --    3.20793   3.24441   3.28601   3.38368   3.48992
 Alpha virt. eigenvalues --    3.54492   3.74248   3.83948   3.94702
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  O    8.972056  -0.386584   0.099998   0.080933  -0.001509   0.108563
     2  C   -0.386584   6.149328  -0.008911  -0.322705  -0.328732  -0.092575
     3  O    0.099998  -0.008911   8.379449   0.023732   0.075050  -0.018675
     4  C    0.080933  -0.322705   0.023732   5.735411  -0.741940   0.143133
     5  C   -0.001509  -0.328732   0.075050  -0.741940  15.663587  -0.718641
     6  C    0.108563  -0.092575  -0.018675   0.143133  -0.718641   4.577066
     7  O   -0.033510  -0.037716   0.025402   0.023155  -0.076621  -0.058604
     8  H    0.037603   0.093445  -0.048312   0.088954  -0.540155   0.052983
     9  C   -0.010306   0.118112  -0.011674   0.023571  -2.156377   0.087429
    10  C    0.008065   0.013396  -0.005283  -0.021787  -0.205984   0.005734
    11  H   -0.050929   0.000018  -0.013580   0.040998   0.004584   0.235304
    12  H   -0.121354   0.067864   0.001675   0.059530  -0.311166  -0.018940
    13  H    0.019565  -0.064247  -0.010689   0.128519   0.031507   0.015463
    14  H   -0.013883   0.039127  -0.002586  -0.051711  -0.504876   0.046340
    15  H   -0.000010  -0.009228   0.000673   0.015326   0.446006  -0.010806
    16  H    0.003086  -0.013535   0.000800   0.016986   0.269245   0.012293
    17  H   -0.004234   0.017651  -0.000546  -0.074270   0.269524  -0.053546
    18  H    0.000836   0.011122  -0.002111   0.056510  -0.149562   0.058243
    19  H   -0.009570   0.027227  -0.003290   0.003471  -0.044953   0.022180
               7          8          9         10         11         12
     1  O   -0.033510   0.037603  -0.010306   0.008065  -0.050929  -0.121354
     2  C   -0.037716   0.093445   0.118112   0.013396   0.000018   0.067864
     3  O    0.025402  -0.048312  -0.011674  -0.005283  -0.013580   0.001675
     4  C    0.023155   0.088954   0.023571  -0.021787   0.040998   0.059530
     5  C   -0.076621  -0.540155  -2.156377  -0.205984   0.004584  -0.311166
     6  C   -0.058604   0.052983   0.087429   0.005734   0.235304  -0.018940
     7  O    8.300621  -0.067026   0.031784   0.020291  -0.049012   0.009504
     8  H   -0.067026   1.273380   0.126040  -0.007006   0.004751   0.002544
     9  C    0.031784   0.126040   5.714903  -0.086254  -0.066247   0.165568
    10  C    0.020291  -0.007006  -0.086254   4.384464   0.024222  -0.088851
    11  H   -0.049012   0.004751  -0.066247   0.024222   1.356710  -0.321907
    12  H    0.009504   0.002544   0.165568  -0.088851  -0.321907   1.694137
    13  H    0.129237  -0.021641  -0.012312  -0.004678   0.005557  -0.002450
    14  H    0.035370   0.027051   0.572453   0.020121   0.012159   0.020403
    15  H   -0.031086  -0.014098  -0.166574   0.002494   0.000144  -0.002788
    16  H    0.005023   0.004700  -0.060650   0.010430  -0.015472  -0.001674
    17  H   -0.000526  -0.017374  -0.000490   0.236309   0.001507  -0.038007
    18  H   -0.001341   0.017610   0.082281  -0.056925   0.000290   0.041862
    19  H    0.011726   0.041315   0.045739   0.035704  -0.003078   0.010100
              13         14         15         16         17         18
     1  O    0.019565  -0.013883  -0.000010   0.003086  -0.004234   0.000836
     2  C   -0.064247   0.039127  -0.009228  -0.013535   0.017651   0.011122
     3  O   -0.010689  -0.002586   0.000673   0.000800  -0.000546  -0.002111
     4  C    0.128519  -0.051711   0.015326   0.016986  -0.074270   0.056510
     5  C    0.031507  -0.504876   0.446006   0.269245   0.269524  -0.149562
     6  C    0.015463   0.046340  -0.010806   0.012293  -0.053546   0.058243
     7  O    0.129237   0.035370  -0.031086   0.005023  -0.000526  -0.001341
     8  H   -0.021641   0.027051  -0.014098   0.004700  -0.017374   0.017610
     9  C   -0.012312   0.572453  -0.166574  -0.060650  -0.000490   0.082281
    10  C   -0.004678   0.020121   0.002494   0.010430   0.236309  -0.056925
    11  H    0.005557   0.012159   0.000144  -0.015472   0.001507   0.000290
    12  H   -0.002450   0.020403  -0.002788  -0.001674  -0.038007   0.041862
    13  H    0.698987  -0.003023   0.003081  -0.000371   0.000118  -0.000217
    14  H   -0.003023   1.008941  -0.114585  -0.078057  -0.000867   0.009074
    15  H    0.003081  -0.114585   0.807177  -0.026632  -0.001973  -0.029852
    16  H   -0.000371  -0.078057  -0.026632   0.807499  -0.002876   0.032401
    17  H    0.000118  -0.000867  -0.001973  -0.002876   0.823008  -0.075581
    18  H   -0.000217   0.009074  -0.029852   0.032401  -0.075581   0.989139
    19  H   -0.001990   0.008493   0.018866  -0.020277  -0.083344  -0.048571
              19
     1  O   -0.009570
     2  C    0.027227
     3  O   -0.003290
     4  C    0.003471
     5  C   -0.044953
     6  C    0.022180
     7  O    0.011726
     8  H    0.041315
     9  C    0.045739
    10  C    0.035704
    11  H   -0.003078
    12  H    0.010100
    13  H   -0.001990
    14  H    0.008493
    15  H    0.018866
    16  H   -0.020277
    17  H   -0.083344
    18  H   -0.048571
    19  H    0.933454
 Mulliken charges:
               1
     1  O   -0.698813
     2  C    0.726946
     3  O   -0.481122
     4  C    0.772184
     5  C   -4.978982
     6  C    1.607054
     7  O   -0.236669
     8  H   -0.054764
     9  C    1.603001
    10  C    1.715539
    11  H   -0.166020
    12  H   -0.166049
    13  H    0.089584
    14  H   -0.029944
    15  H    0.113867
    16  H    0.057081
    17  H    0.005515
    18  H    0.064792
    19  H    0.056800
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.698813
     2  C    0.726946
     3  O   -0.481122
     4  C    0.717420
     5  C   -4.978982
     6  C    1.274985
     7  O   -0.147085
     9  C    1.744006
    10  C    1.842646
 Electronic spatial extent (au):  <R**2>=           1089.3926
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.6715    Y=              0.2254    Z=              0.2502  Tot=              3.6869
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.9581   YY=            -54.2150   ZZ=            -53.3244
   XY=              5.6777   XZ=             -0.5902   YZ=              0.9635
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.1256   YY=              2.6175   ZZ=              3.5081
   XY=              5.6777   XZ=             -0.5902   YZ=              0.9635
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -18.7946  YYY=              5.2774  ZZZ=             -3.0654  XYY=              9.2575
  XXY=              8.4659  XXZ=             -6.2111  XZZ=              0.2780  YZZ=              1.5982
  YYZ=              1.4616  XYZ=             -2.9646
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -838.5987 YYYY=           -383.6361 ZZZZ=           -255.1965 XXXY=             15.7559
 XXXZ=            -15.9200 YYYX=             28.8323 YYYZ=              5.8428 ZZZX=              0.6555
 ZZZY=              5.3806 XXYY=           -178.2113 XXZZ=           -174.3390 YYZZ=           -109.3022
 XXYZ=             -0.0014 YYXZ=              5.0069 ZZXY=             -0.2433
 N-N= 4.970008544833D+02 E-N=-2.066897470156D+03  KE= 4.554815074629D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 16 13:28:54 2021, MaxMem=  5637144576 cpu:               8.7 elap:               1.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.38050933D+00 1.20939964D-01 9.20778122D-02
 Polarizability= 8.73560390D+01 2.37664587D+00 7.40382106D+01
                 4.08341163D+00 1.01509089D+00 7.13563145D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -2.1141   -2.1160        1.0888    1.0888
 2      2.1141    2.1160       -0.5628   -0.5622       -6.9006   -6.9006
 3     -1.0888   -1.0888        8.3863    8.3869        0.5631    0.5622
 4      0.5628    0.5622        0.0000    0.0000       -1.0898   -1.0888
 5     -1.4856   -1.4863        1.0898    1.0888       -2.1152   -2.1160
 6     -0.5631   -0.5622        2.1152    2.1160       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        6.3481    6.3481        3.2665    3.2665
 2      1.6865    1.6865       -0.0000    0.0000        3.2665    3.2665
 3      1.6865    1.6865        6.3481    6.3481       -0.0000    0.0000
 4      6.3481    6.3481       -1.6865   -1.6865      -20.7019  -20.7019
 5     -3.2665   -3.2665       25.1607   25.1607        1.6865    1.6865
 6     -4.4588   -4.4588        3.2665    3.2665       -6.3481   -6.3481
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0160    0.0000        8.4523    8.4641       -4.3515   -4.3553
 2     -8.4507   -8.4641        2.2584    2.2487       27.5697   27.6025
 3      4.3441    4.3553      -33.5591  -33.5476       -2.2429   -2.2487
 4     -2.2746   -2.2487       -0.0245    0.0000        4.3541    4.3553
 5      5.9153    5.9451       -4.3405   -4.3553        8.5052    8.4641
 6      2.2480    2.2487       -8.4615   -8.4641        0.0066    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0030    0.0000       -6.1040   -6.0656      -14.3904  -14.3500
 2      6.0996    6.0656        1.8223    1.8698       -6.7469   -6.7007
 3     14.4007   14.3500      -24.6618  -24.7067       -1.8750   -1.8698
 4     -1.8512   -1.8698       -0.0250    0.0000       14.3544   14.3500
 5     31.3585   31.4074      -14.2972  -14.3500       -6.0428   -6.0656
 6      1.8594    1.8698        6.1131    6.0656       -0.0034    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      6.3366    6.3390       -6.6195   -6.5594       26.7491   26.7822
 2      6.3545    6.3204      -10.0423   -9.9010       26.7478   26.7822
 3      6.3536    6.3204       -6.6788   -6.5594       40.6619   40.6932
 4      3.3049    3.3416       -0.0113    0.0186      -17.2915  -17.2553
 5     13.9876   13.9110      -28.1801  -28.1375       -0.0381   -0.0186
 6     45.2966   45.3928      -13.9117  -13.9110       -3.3403   -3.3416
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.5123   -3.5133   -0.0002    0.0004    0.0006    7.4972
 Low frequencies ---   79.8270  183.5030  209.6441
 Diagonal vibrational polarizability:
       11.1112142      31.7701491      20.4269910
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   18796.99
                      1                      2                      3
                      A                      A                      A
 Frequencies --     79.8238               183.5024               209.6440
 Red. masses --      5.3286                 3.6827                 1.1920
 Frc consts  --      0.0200                 0.0731                 0.0309
 IR Inten    --      3.4978                 0.6266                 0.1246
 RamAct Fr= 1--      0.6636                 0.5676                 0.1648
  Dep-P Fr= 1--      0.7498                 0.7144                 0.7047
  Dep-U Fr= 1--      0.8570                 0.8334                 0.8267
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0001
 Beta2  Fr= 1--      0.0948                 0.0788                 0.0227
 AlphaG Fr= 1--      0.0001                -0.0039                -0.0007
 Gamma2 Fr= 1--     -0.1004                 0.1531                 0.0874
 Delta2 Fr= 1--     -0.0583                -0.0308                 0.0157
 Raman1 Fr= 1--       2.655                  2.270                  0.659
 ROA1   Fr= 1--     -11.505                 13.712                  8.895
 CID1   Fr= 1--      -4.334                  6.039                 13.494
 Raman2 Fr= 1--       1.138                  0.946                  0.272
 ROA2   Fr= 1--      -1.944                  3.920                  1.972
 CID2   Fr= 1--      -1.709                  4.144                  7.239
 Raman3 Fr= 1--       2.275                  1.892                  0.545
 ROA3   Fr= 1--     -11.505                 13.712                  8.895
 CID3   Fr= 1--      -5.057                  7.247                 16.322
 RC180  Fr= 1--       0.714                  0.667                  0.653
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.11   0.06    -0.06  -0.17   0.23     0.02   0.00  -0.00
     2   6     0.03   0.01  -0.07    -0.01  -0.01   0.05     0.01   0.00   0.00
     3   8     0.08   0.19  -0.26     0.02   0.16  -0.09     0.00   0.02   0.01
     4   6     0.01  -0.08   0.06    -0.01   0.01   0.01    -0.01  -0.02  -0.00
     5   6    -0.01  -0.03  -0.01    -0.02   0.02  -0.01     0.00  -0.02  -0.01
     6   6    -0.00  -0.15   0.07     0.03   0.11  -0.03     0.01  -0.01  -0.01
     7   8    -0.01   0.05   0.27     0.05  -0.05  -0.08    -0.04  -0.03  -0.02
     8   1     0.03  -0.25   0.09    -0.04   0.07  -0.00    -0.02  -0.01  -0.00
     9   6     0.08   0.04  -0.16    -0.02   0.06   0.10     0.04   0.06   0.05
    10   6    -0.19   0.06   0.02    -0.00  -0.12  -0.14    -0.03  -0.03  -0.03
    11   1    -0.01  -0.25   0.01     0.31   0.27   0.05     0.02  -0.01  -0.01
    12   1     0.00  -0.17   0.17    -0.10   0.21  -0.27     0.03  -0.02  -0.02
    13   1     0.03  -0.03   0.28     0.11  -0.13  -0.17    -0.06   0.01  -0.01
    14   1     0.20  -0.03  -0.20    -0.03   0.20   0.23    -0.07  -0.26  -0.30
    15   1     0.05   0.14  -0.24    -0.03  -0.09   0.20     0.43   0.47  -0.02
    16   1     0.07   0.07  -0.18    -0.02   0.12  -0.01    -0.22   0.08   0.55
    17   1    -0.25   0.02   0.13    -0.03  -0.24  -0.31    -0.01   0.04   0.07
    18   1    -0.20   0.09  -0.02    -0.08  -0.00  -0.20     0.06  -0.10  -0.10
    19   1    -0.24   0.14  -0.05     0.10  -0.25  -0.02    -0.17  -0.04  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --    218.4362               250.2513               278.6421
 Red. masses --      2.8721                 1.2778                 2.6334
 Frc consts  --      0.0807                 0.0472                 0.1205
 IR Inten    --      1.3322                 1.3949                13.9168
 RamAct Fr= 1--      0.2092                 0.2859                 0.3994
  Dep-P Fr= 1--      0.7283                 0.7463                 0.6838
  Dep-U Fr= 1--      0.8428                 0.8548                 0.8122
 Alpha2 Fr= 1--      0.0001                 0.0000                 0.0005
 Beta2  Fr= 1--      0.0294                 0.0407                 0.0541
 AlphaG Fr= 1--     -0.0011                 0.0004                 0.0002
 Gamma2 Fr= 1--     -0.1613                 0.0236                 0.0262
 Delta2 Fr= 1--      0.0438                 0.0652                -0.1849
 Raman1 Fr= 1--       0.837                  1.143                  1.598
 ROA1   Fr= 1--     -14.082                  4.352                 -3.402
 CID1   Fr= 1--     -16.826                  3.806                 -2.129
 Raman2 Fr= 1--       0.353                  0.489                  0.649
 ROA2   Fr= 1--      -4.221                  0.044                  2.107
 CID2   Fr= 1--     -11.970                  0.090                  3.248
 Raman3 Fr= 1--       0.705                  0.977                  1.298
 ROA3   Fr= 1--     -14.082                  4.352                 -3.402
 CID3   Fr= 1--     -19.965                  4.453                 -2.622
 RC180  Fr= 1--       0.686                  0.710                  0.624
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.07  -0.14   0.10     0.01  -0.03   0.02    -0.02   0.05  -0.04
     2   6    -0.02  -0.03  -0.03     0.01   0.01  -0.02    -0.07  -0.00   0.03
     3   8    -0.02  -0.08  -0.01    -0.01  -0.03   0.03    -0.07   0.11   0.01
     4   6     0.00   0.06  -0.05     0.00   0.02  -0.03    -0.04  -0.02   0.02
     5   6     0.01   0.04  -0.06     0.01   0.00  -0.02    -0.04   0.00  -0.03
     6   6     0.00   0.04  -0.05     0.01  -0.04  -0.00    -0.04  -0.02  -0.02
     7   8    -0.01   0.15   0.11    -0.08   0.06   0.02     0.25  -0.02   0.04
     8   1     0.00  -0.05  -0.03     0.01  -0.02  -0.03    -0.11  -0.04   0.02
     9   6    -0.07  -0.08  -0.05     0.02   0.02  -0.00    -0.10  -0.08  -0.03
    10   6     0.18   0.05  -0.01     0.04   0.00  -0.02     0.05   0.01   0.01
    11   1     0.16   0.10  -0.02     0.01  -0.08  -0.03    -0.08  -0.06  -0.04
    12   1    -0.11   0.10  -0.15     0.01  -0.05   0.04    -0.00  -0.04   0.04
    13   1    -0.04   0.17   0.21    -0.12   0.13   0.07     0.39  -0.30   0.01
    14   1    -0.20  -0.21  -0.23     0.01  -0.03  -0.06    -0.22  -0.28  -0.26
    15   1     0.02   0.08  -0.11     0.11   0.09  -0.01     0.05   0.15  -0.10
    16   1    -0.09  -0.18   0.17    -0.03   0.03   0.09    -0.16  -0.18   0.27
    17   1     0.33   0.33   0.14    -0.09  -0.35  -0.41     0.03  -0.13  -0.21
    18   1     0.41  -0.23  -0.01    -0.33   0.35   0.18    -0.12   0.14   0.17
    19   1    -0.06   0.04  -0.10     0.55   0.01   0.17     0.34   0.02   0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --    310.0365               349.9609               367.2846
 Red. masses --      2.2932                 2.3697                 2.3850
 Frc consts  --      0.1299                 0.1710                 0.1896
 IR Inten    --      3.0351                 4.1394                 1.1630
 RamAct Fr= 1--      1.2294                 1.1856                 0.6228
  Dep-P Fr= 1--      0.6366                 0.2963                 0.5751
  Dep-U Fr= 1--      0.7780                 0.4572                 0.7302
 Alpha2 Fr= 1--      0.0025                 0.0123                 0.0020
 Beta2  Fr= 1--      0.1594                 0.0903                 0.0758
 AlphaG Fr= 1--      0.0093                -0.0036                -0.0087
 Gamma2 Fr= 1--      0.2572                 0.2113                -0.1469
 Delta2 Fr= 1--      0.0963                 0.1788                -0.0392
 Raman1 Fr= 1--       4.917                  4.742                  2.491
 ROA1   Fr= 1--      27.776                 26.004                -15.354
 CID1   Fr= 1--       5.648                  5.483                 -6.163
 Raman2 Fr= 1--       1.913                  1.084                  0.910
 ROA2   Fr= 1--       5.404                  3.641                 -3.212
 CID2   Fr= 1--       2.825                  3.359                 -3.532
 Raman3 Fr= 1--       3.826                  2.168                  1.819
 ROA3   Fr= 1--      27.776                 26.004                -15.354
 CID3   Fr= 1--       7.261                 11.994                 -8.441
 RC180  Fr= 1--       0.556                 -0.086                  0.460
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.03   0.02     0.06  -0.02   0.00     0.05  -0.06  -0.04
     2   6     0.06  -0.01   0.02     0.05   0.02  -0.03    -0.01  -0.05  -0.01
     3   8     0.09  -0.07  -0.07     0.04  -0.03   0.02    -0.04   0.08   0.04
     4   6     0.04   0.01   0.07     0.04   0.04  -0.07    -0.03  -0.10  -0.03
     5   6     0.01   0.02   0.07     0.02   0.02  -0.06    -0.01  -0.06  -0.07
     6   6     0.03   0.17   0.00     0.04  -0.08  -0.00     0.06   0.06  -0.14
     7   8    -0.04  -0.04  -0.02     0.07   0.08  -0.01    -0.03  -0.10   0.02
     8   1     0.07   0.06   0.06     0.02   0.00  -0.06    -0.06  -0.15  -0.02
     9   6    -0.06  -0.14  -0.07    -0.12  -0.08   0.16    -0.00   0.01   0.06
    10   6    -0.11   0.03   0.04    -0.15   0.06  -0.07     0.01   0.15   0.10
    11   1     0.12   0.38   0.13     0.02  -0.19  -0.08     0.19   0.26  -0.02
    12   1    -0.03   0.24  -0.23     0.07  -0.11   0.11     0.04   0.11  -0.38
    13   1    -0.04   0.02  -0.11    -0.04   0.20   0.27    -0.14   0.04   0.25
    14   1    -0.17  -0.32  -0.29    -0.39   0.05   0.20    -0.03   0.12   0.15
    15   1    -0.09   0.06  -0.21    -0.05  -0.26   0.30     0.07  -0.10   0.16
    16   1     0.01  -0.33   0.13    -0.10  -0.16   0.24    -0.05   0.09   0.02
    17   1    -0.22  -0.14   0.00    -0.25  -0.03   0.06    -0.02   0.16   0.21
    18   1    -0.25   0.20   0.05    -0.17   0.14  -0.19    -0.08   0.13   0.36
    19   1     0.02   0.08   0.06    -0.24   0.10  -0.14     0.13   0.42  -0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    377.1064               469.7915               543.6895
 Red. masses --      1.2292                 3.9103                 3.6256
 Frc consts  --      0.1030                 0.5085                 0.6314
 IR Inten    --    121.7275                 1.3797                 4.7780
 RamAct Fr= 1--      0.9254                 1.5348                 1.0726
  Dep-P Fr= 1--      0.7363                 0.5678                 0.2233
  Dep-U Fr= 1--      0.8481                 0.7243                 0.3650
 Alpha2 Fr= 1--      0.0002                 0.0053                 0.0137
 Beta2  Fr= 1--      0.1308                 0.1853                 0.0653
 AlphaG Fr= 1--      0.0006                -0.0083                -0.0137
 Gamma2 Fr= 1--      0.0372                 0.0483                -0.5382
 Delta2 Fr= 1--      0.0375                 0.1975                -0.2656
 Raman1 Fr= 1--       3.702                  6.139                  4.291
 ROA1   Fr= 1--       4.775                 10.954                -60.166
 CID1   Fr= 1--       1.290                  1.784                -14.023
 Raman2 Fr= 1--       1.570                  2.223                  0.783
 ROA2   Fr= 1--       0.593                 -0.421                -10.791
 CID2   Fr= 1--       0.378                 -0.189                -13.780
 Raman3 Fr= 1--       3.139                  4.447                  1.566
 ROA3   Fr= 1--       4.775                 10.954                -60.166
 CID3   Fr= 1--       1.521                  2.463                -38.414
 RC180  Fr= 1--       0.696                  0.449                 -0.270
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.02   0.02   0.01    -0.04  -0.10  -0.06     0.00  -0.11  -0.09
     2   6    -0.00   0.00   0.02    -0.05   0.03  -0.15     0.04  -0.08  -0.09
     3   8     0.01   0.01  -0.03    -0.15   0.08   0.10    -0.04   0.13   0.12
     4   6    -0.01  -0.00   0.02     0.08   0.05  -0.10     0.15  -0.07   0.03
     5   6    -0.01   0.01   0.02     0.07  -0.09   0.12     0.07   0.18   0.07
     6   6    -0.02   0.01   0.02    -0.04   0.06  -0.01    -0.08   0.04   0.08
     7   8     0.05  -0.06  -0.06     0.08   0.14  -0.03    -0.07  -0.13   0.03
     8   1    -0.03   0.04   0.01     0.27   0.01  -0.10     0.40  -0.14   0.04
     9   6     0.00   0.01  -0.03     0.17  -0.10   0.02    -0.05   0.01  -0.01
    10   6     0.02  -0.03  -0.00    -0.11  -0.12   0.10     0.05   0.09  -0.12
    11   1    -0.04  -0.01   0.02    -0.01   0.31   0.15    -0.12  -0.09   0.01
    12   1    -0.02   0.01   0.04    -0.13   0.14  -0.25    -0.23   0.07   0.30
    13   1    -0.36   0.46   0.78     0.04   0.14   0.16    -0.14   0.06  -0.09
    14   1     0.03  -0.02  -0.05     0.31  -0.17  -0.01    -0.24  -0.04  -0.11
    15   1    -0.03   0.05  -0.06     0.12   0.00  -0.07    -0.23  -0.01  -0.09
    16   1     0.01   0.00  -0.04     0.18  -0.07  -0.03     0.14  -0.27   0.05
    17   1     0.04  -0.02  -0.05    -0.23  -0.24   0.21     0.05   0.06  -0.20
    18   1     0.03  -0.04  -0.01    -0.14   0.00  -0.07     0.10   0.12  -0.31
    19   1     0.03  -0.08   0.03    -0.21  -0.11   0.06    -0.02  -0.10  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    579.6519               688.2170               751.1844
 Red. masses --      4.0426                 7.8432                 7.2719
 Frc consts  --      0.8003                 2.1887                 2.4177
 IR Inten    --      3.9117                 7.7938                 9.0921
 RamAct Fr= 1--      8.0187                 3.0467                 4.4574
  Dep-P Fr= 1--      0.0704                 0.7455                 0.0639
  Dep-U Fr= 1--      0.1315                 0.8542                 0.1201
 Alpha2 Fr= 1--      0.1509                 0.0002                 0.0852
 Beta2  Fr= 1--      0.1757                 0.4337                 0.0892
 AlphaG Fr= 1--     -0.0308                -0.0035                 0.0038
 Gamma2 Fr= 1--     -0.0692                 0.4977                 1.1234
 Delta2 Fr= 1--     -0.0787                 0.0460                 0.3491
 Raman1 Fr= 1--      32.075                 12.187                 17.830
 ROA1   Fr= 1--      -9.160                 49.254                119.019
 CID1   Fr= 1--      -0.286                  4.042                  6.675
 Raman2 Fr= 1--       2.108                  5.205                  1.071
 ROA2   Fr= 1--      -1.031                 11.578                 24.169
 CID2   Fr= 1--      -0.489                  2.224                 22.573
 Raman3 Fr= 1--       4.216                 10.410                  2.141
 ROA3   Fr= 1--      -9.160                 49.254                119.019
 CID3   Fr= 1--      -2.173                  4.732                 55.579
 RC180  Fr= 1--      -0.737                  0.708                 -0.760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.11   0.07   0.04     0.28  -0.13  -0.15     0.00   0.08   0.20
     2   6    -0.14   0.01   0.10    -0.23  -0.18   0.05    -0.08   0.41  -0.37
     3   8    -0.10  -0.02  -0.09    -0.24  -0.06  -0.19    -0.19  -0.15  -0.02
     4   6    -0.02   0.04   0.11    -0.13   0.13   0.14     0.08  -0.06   0.00
     5   6     0.19   0.01  -0.05     0.03   0.15   0.14    -0.01   0.01   0.02
     6   6     0.00  -0.02  -0.04     0.34  -0.02   0.09     0.19  -0.00   0.05
     7   8    -0.03  -0.06  -0.00    -0.01   0.06  -0.04     0.04  -0.20   0.05
     8   1    -0.16   0.09   0.10     0.03   0.25   0.11     0.44  -0.30   0.05
     9   6     0.25  -0.16   0.08    -0.07   0.08   0.01    -0.05   0.04  -0.01
    10   6     0.04   0.13  -0.14    -0.00  -0.00   0.05    -0.00   0.01  -0.01
    11   1    -0.06  -0.15  -0.12     0.33   0.01   0.11     0.22  -0.04   0.01
    12   1    -0.07  -0.02   0.14     0.20   0.05   0.10     0.31  -0.05   0.02
    13   1    -0.06   0.02  -0.02    -0.02   0.05   0.04    -0.00  -0.13   0.05
    14   1     0.06  -0.12   0.07    -0.10   0.05  -0.03    -0.11   0.04  -0.03
    15   1     0.25  -0.26   0.14    -0.15   0.10  -0.04    -0.09   0.02  -0.02
    16   1     0.30  -0.28   0.15     0.00  -0.02   0.02    -0.01  -0.02   0.01
    17   1    -0.11   0.01   0.05    -0.01  -0.08  -0.09     0.04   0.05  -0.04
    18   1    -0.04   0.27  -0.22     0.04   0.06  -0.18     0.01  -0.02   0.02
    19   1    -0.03   0.26  -0.24    -0.06  -0.26   0.18     0.02  -0.01   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    823.7417               896.1400               921.0452
 Red. masses --      3.1326                 4.6541                 2.3121
 Frc consts  --      1.2524                 2.2021                 1.1556
 IR Inten    --      5.7539                11.0102                14.4445
 RamAct Fr= 1--     11.4857                 4.8024                 3.0086
  Dep-P Fr= 1--      0.0453                 0.1451                 0.5289
  Dep-U Fr= 1--      0.0867                 0.2535                 0.6919
 Alpha2 Fr= 1--      0.2294                 0.0752                 0.0129
 Beta2  Fr= 1--      0.1660                 0.2029                 0.3469
 AlphaG Fr= 1--      0.1588                 0.0325                -0.0077
 Gamma2 Fr= 1--      0.0266                -1.0998                 0.0619
 Delta2 Fr= 1--     -0.0511                -0.5353                -0.4613
 Raman1 Fr= 1--      45.943                 19.210                 12.034
 ROA1   Fr= 1--       0.915               -122.715                 -8.816
 CID1   Fr= 1--       0.020                 -6.388                 -0.733
 Raman2 Fr= 1--       1.993                  2.435                  4.163
 ROA2   Fr= 1--       1.047                -22.114                  5.177
 CID2   Fr= 1--       0.525                 -9.083                  1.243
 Raman3 Fr= 1--       3.985                  4.869                  8.326
 ROA3   Fr= 1--       0.915               -122.715                 -8.816
 CID3   Fr= 1--       0.230                -25.201                 -1.059
 RC180  Fr= 1--      -0.827                 -0.493                  0.384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.07  -0.01  -0.02    -0.02   0.19   0.09     0.00  -0.04  -0.05
     2   6     0.04   0.01  -0.07    -0.12  -0.21   0.13     0.00   0.03  -0.03
     3   8     0.02  -0.03   0.00    -0.10   0.03  -0.07    -0.01   0.00   0.01
     4   6    -0.19  -0.05  -0.14     0.26  -0.14  -0.20     0.09   0.08   0.20
     5   6    -0.06  -0.04   0.02    -0.01  -0.07  -0.04    -0.07  -0.12   0.00
     6   6    -0.02   0.08   0.27     0.05   0.02   0.16    -0.02  -0.06   0.05
     7   8     0.01  -0.00   0.01    -0.02   0.06   0.01     0.02   0.02  -0.03
     8   1    -0.34  -0.09  -0.13     0.49  -0.24  -0.20     0.26   0.16   0.19
     9   6     0.07  -0.07   0.02    -0.05   0.00  -0.04    -0.05  -0.06  -0.02
    10   6     0.02   0.11  -0.11     0.00  -0.00  -0.03    -0.00   0.05  -0.13
    11   1    -0.06   0.32   0.43     0.06   0.19   0.26    -0.04   0.18   0.20
    12   1    -0.06   0.14   0.04     0.27  -0.03  -0.09    -0.02  -0.02  -0.22
    13   1     0.10  -0.28   0.20    -0.08   0.23  -0.11    -0.05   0.24  -0.16
    14   1     0.18  -0.05   0.09    -0.06   0.09   0.04     0.22  -0.00   0.12
    15   1     0.20  -0.07   0.08     0.11  -0.05   0.07     0.23   0.01   0.07
    16   1    -0.04   0.07   0.01    -0.17   0.13  -0.01    -0.33   0.32  -0.08
    17   1     0.08   0.14  -0.23     0.00   0.01   0.02     0.10   0.20  -0.11
    18   1     0.07   0.08  -0.16    -0.00  -0.03   0.04    -0.01  -0.08   0.18
    19   1     0.04   0.02  -0.06     0.04   0.08  -0.07     0.15   0.23  -0.18
                     19                     20                     21
                      A                      A                      A
 Frequencies --    946.4418               967.7559               993.1853
 Red. masses --      1.8478                 1.3905                 1.5088
 Frc consts  --      0.9752                 0.7673                 0.8769
 IR Inten    --      5.9654                 1.8178                 8.6242
 RamAct Fr= 1--      3.3691                 1.8584                 1.0376
  Dep-P Fr= 1--      0.7356                 0.7476                 0.3721
  Dep-U Fr= 1--      0.8477                 0.8556                 0.5424
 Alpha2 Fr= 1--      0.0008                 0.0001                 0.0085
 Beta2  Fr= 1--      0.4760                 0.2650                 0.0938
 AlphaG Fr= 1--      0.0059                 0.0004                -0.0065
 Gamma2 Fr= 1--      0.1524                 0.0985                -0.1802
 Delta2 Fr= 1--      0.8431                 0.0762                -0.1217
 Raman1 Fr= 1--      13.476                  7.434                  4.150
 ROA1   Fr= 1--      41.614                 11.895                -21.193
 CID1   Fr= 1--       3.088                  1.600                 -5.106
 Raman2 Fr= 1--       5.712                  3.180                  1.125
 ROA2   Fr= 1--      -3.086                  1.754                 -3.351
 CID2   Fr= 1--      -0.540                  0.552                 -2.977
 Raman3 Fr= 1--      11.423                  6.360                  2.251
 ROA3   Fr= 1--      41.614                 11.895                -21.193
 CID3   Fr= 1--       3.643                  1.870                 -9.415
 RC180  Fr= 1--       0.695                  0.711                  0.085
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.03  -0.02    -0.00  -0.00   0.00     0.04  -0.00   0.03
     2   6     0.01   0.00  -0.03    -0.00   0.01   0.00    -0.00  -0.04  -0.02
     3   8    -0.01   0.00   0.00    -0.00  -0.00  -0.00    -0.01  -0.00  -0.01
     4   6    -0.01   0.03   0.04    -0.01   0.01  -0.02    -0.01  -0.05   0.00
     5   6     0.07   0.00  -0.12     0.07  -0.05   0.02    -0.08   0.02   0.02
     6   6     0.02   0.12   0.10    -0.00   0.02   0.01     0.01   0.11  -0.03
     7   8     0.00  -0.01  -0.00    -0.00  -0.02   0.01     0.00   0.04  -0.02
     8   1    -0.07   0.02   0.04    -0.07   0.01  -0.02     0.15  -0.04  -0.00
     9   6    -0.00   0.01  -0.10    -0.11   0.01   0.02     0.02  -0.04   0.09
    10   6    -0.01  -0.12   0.04     0.12  -0.02  -0.02    -0.04  -0.03  -0.07
    11   1    -0.04  -0.14  -0.05    -0.03  -0.03  -0.01     0.01  -0.30  -0.28
    12   1    -0.18   0.16   0.45    -0.03   0.02   0.08     0.03   0.03   0.42
    13   1    -0.01   0.02  -0.03     0.00  -0.04   0.02     0.02  -0.03   0.04
    14   1    -0.30   0.24   0.04     0.26  -0.10   0.02     0.33  -0.23  -0.00
    15   1     0.33  -0.24   0.21    -0.13   0.25  -0.14    -0.17   0.18  -0.14
    16   1    -0.17   0.09   0.11    -0.16   0.20  -0.18     0.10  -0.03  -0.10
    17   1    -0.06  -0.09   0.25    -0.25  -0.33   0.40     0.09   0.18   0.02
    18   1    -0.11  -0.11   0.27    -0.10   0.34  -0.24    -0.08  -0.17   0.34
    19   1     0.06   0.19  -0.11    -0.13   0.25  -0.27     0.16   0.26  -0.16
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1033.8928              1038.1729              1087.4922
 Red. masses --      1.7100                 7.3739                 3.7495
 Frc consts  --      1.0770                 4.6826                 2.6126
 IR Inten    --     24.7673                91.4600                80.3640
 RamAct Fr= 1--      2.2553                 1.0518                 1.9429
  Dep-P Fr= 1--      0.6248                 0.7493                 0.4438
  Dep-U Fr= 1--      0.7691                 0.8567                 0.6148
 Alpha2 Fr= 1--      0.0051                 0.0000                 0.0122
 Beta2  Fr= 1--      0.2891                 0.1502                 0.1991
 AlphaG Fr= 1--     -0.0059                 0.0010                 0.0252
 Gamma2 Fr= 1--     -0.8538                 0.2410                 0.3977
 Delta2 Fr= 1--     -0.1818                -0.1909                 0.6517
 Raman1 Fr= 1--       9.021                  4.207                  7.771
 ROA1   Fr= 1--     -87.782                 17.027                 59.028
 CID1   Fr= 1--      -9.731                  4.047                  7.596
 Raman2 Fr= 1--       3.469                  1.802                  2.389
 ROA2   Fr= 1--     -19.037                  7.311                  4.330
 CID2   Fr= 1--      -5.487                  4.057                  1.813
 Raman3 Fr= 1--       6.938                  3.604                  4.777
 ROA3   Fr= 1--     -87.782                 17.027                 59.028
 CID3   Fr= 1--     -12.652                  4.724                 12.356
 RC180  Fr= 1--       0.538                  0.713                  0.230
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.07  -0.00   0.01     0.41  -0.00   0.13    -0.07  -0.03  -0.08
     2   6    -0.02   0.04   0.01    -0.10   0.05   0.07    -0.00   0.01   0.07
     3   8    -0.02  -0.02  -0.01    -0.07  -0.05  -0.08     0.02   0.01   0.00
     4   6    -0.00  -0.07   0.05     0.11   0.16  -0.10     0.04   0.29  -0.20
     5   6     0.05  -0.04  -0.00    -0.03   0.03  -0.05    -0.01   0.01  -0.01
     6   6    -0.09  -0.05   0.04    -0.42   0.07  -0.11     0.08  -0.05   0.06
     7   8     0.00   0.05  -0.04     0.00  -0.13   0.09     0.00  -0.18   0.14
     8   1    -0.11  -0.03   0.04     0.04   0.09  -0.07    -0.09   0.30  -0.18
     9   6     0.02   0.12   0.01     0.02  -0.09  -0.03     0.02   0.03   0.07
    10   6     0.01  -0.06  -0.06    -0.01  -0.00   0.06    -0.06  -0.08  -0.07
    11   1    -0.03   0.20   0.20    -0.15  -0.01  -0.15     0.05   0.10   0.15
    12   1    -0.08  -0.01  -0.22    -0.36   0.04   0.00    -0.01   0.02  -0.15
    13   1     0.03  -0.02   0.03    -0.10   0.18  -0.14    -0.07   0.05  -0.08
    14   1    -0.34   0.03  -0.18     0.14   0.01   0.10     0.04  -0.13  -0.08
    15   1    -0.34  -0.00  -0.08     0.28  -0.08   0.08    -0.27   0.13  -0.12
    16   1     0.34  -0.34   0.10    -0.18   0.17  -0.03     0.20  -0.12  -0.05
    17   1    -0.01   0.03   0.18    -0.02  -0.06  -0.05     0.07   0.16   0.07
    18   1    -0.09  -0.07   0.23     0.02   0.03  -0.11    -0.11  -0.25   0.40
    19   1     0.11   0.31  -0.24    -0.09  -0.16   0.12     0.17   0.24  -0.16
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1165.1679              1193.1153              1211.5288
 Red. masses --      1.8237                 2.0792                 1.4269
 Frc consts  --      1.4587                 1.7438                 1.2340
 IR Inten    --     79.2410                65.0355                 5.0833
 RamAct Fr= 1--      4.0526                 3.4245                 2.3309
  Dep-P Fr= 1--      0.6398                 0.7374                 0.6550
  Dep-U Fr= 1--      0.7803                 0.8488                 0.7915
 Alpha2 Fr= 1--      0.0081                 0.0007                 0.0040
 Beta2  Fr= 1--      0.5271                 0.4845                 0.3075
 AlphaG Fr= 1--     -0.0133                -0.0104                -0.0064
 Gamma2 Fr= 1--     -0.5160                -1.3849                 1.3524
 Delta2 Fr= 1--      0.2934                -1.2497                 1.0911
 Raman1 Fr= 1--      16.210                 13.698                  9.324
 ROA1   Fr= 1--     -40.146               -172.942                164.743
 CID1   Fr= 1--      -2.477                -12.625                 17.669
 Raman2 Fr= 1--       6.325                  5.814                  3.690
 ROA2   Fr= 1--     -14.731                -23.240                 23.728
 CID2   Fr= 1--      -2.329                 -3.997                  6.430
 Raman3 Fr= 1--      12.650                 11.627                  7.380
 ROA3   Fr= 1--     -40.146               -172.942                164.743
 CID3   Fr= 1--      -3.174                -14.873                 22.323
 RC180  Fr= 1--       0.561                  0.698                  0.583
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.05   0.06    -0.00  -0.05  -0.04    -0.00   0.05  -0.02
     2   6     0.02  -0.13  -0.09    -0.04   0.14   0.16    -0.00   0.02   0.01
     3   8     0.02   0.01   0.02     0.02  -0.02  -0.02     0.02  -0.00   0.00
     4   6    -0.08   0.09   0.00    -0.01  -0.04  -0.07    -0.03  -0.03   0.00
     5   6    -0.02   0.03   0.11     0.05  -0.10   0.10    -0.00   0.12  -0.03
     6   6    -0.04  -0.02  -0.04     0.04   0.01  -0.06    -0.01  -0.10   0.03
     7   8    -0.02  -0.02   0.00    -0.02   0.01  -0.01    -0.01   0.01  -0.02
     8   1     0.46   0.26  -0.03     0.58   0.07  -0.09     0.24  -0.10   0.01
     9   6     0.03   0.00  -0.07    -0.02   0.02  -0.04    -0.00  -0.05   0.01
    10   6     0.03  -0.03  -0.04    -0.02   0.04  -0.03    -0.00  -0.04   0.00
    11   1     0.02  -0.02  -0.05    -0.26   0.00  -0.05     0.61  -0.02   0.04
    12   1     0.29  -0.15  -0.14    -0.35   0.14   0.23    -0.60   0.19  -0.17
    13   1     0.10  -0.40   0.31     0.10  -0.36   0.28     0.03  -0.11   0.08
    14   1    -0.18   0.16   0.02    -0.13   0.10  -0.00     0.15  -0.04   0.07
    15   1     0.17  -0.17   0.11     0.03  -0.06   0.04     0.10   0.04   0.01
    16   1    -0.05  -0.01   0.13    -0.09   0.05   0.05    -0.06   0.07  -0.05
    17   1    -0.03  -0.02   0.15     0.05   0.09  -0.11    -0.01  -0.01   0.10
    18   1    -0.08   0.07   0.04     0.04  -0.04  -0.02    -0.05  -0.02   0.09
    19   1     0.03   0.18  -0.16     0.05   0.00   0.01     0.01   0.05  -0.04
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1245.9290              1283.4839              1294.1981
 Red. masses --      2.1819                 2.1176                 1.6661
 Frc consts  --      1.9956                 2.0553                 1.6442
 IR Inten    --     32.7523                15.6401                 4.9932
 RamAct Fr= 1--      2.4201                 2.8938                 4.0212
  Dep-P Fr= 1--      0.5171                 0.6345                 0.7496
  Dep-U Fr= 1--      0.6817                 0.7764                 0.8569
 Alpha2 Fr= 1--      0.0110                 0.0061                 0.0000
 Beta2  Fr= 1--      0.2750                 0.3745                 0.5743
 AlphaG Fr= 1--     -0.0013                 0.0288                 0.0008
 Gamma2 Fr= 1--      0.5220                -0.4635                -1.0372
 Delta2 Fr= 1--      0.2307                -0.2026                -0.1501
 Raman1 Fr= 1--       9.680                 11.575                 16.085
 ROA1   Fr= 1--      57.497                -50.977               -104.373
 CID1   Fr= 1--       5.940                 -4.404                 -6.489
 Raman2 Fr= 1--       3.300                  4.494                  6.891
 ROA2   Fr= 1--      10.684                 -9.502                -23.692
 CID2   Fr= 1--       3.238                 -2.115                 -3.438
 Raman3 Fr= 1--       6.599                  8.987                 13.783
 ROA3   Fr= 1--      57.497                -50.977               -104.373
 CID3   Fr= 1--       8.713                 -5.672                 -7.573
 RC180  Fr= 1--       0.363                  0.553                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.04   0.04    -0.00  -0.03  -0.01    -0.00   0.03  -0.00
     2   6     0.02  -0.06  -0.07    -0.01   0.06   0.05     0.01  -0.02  -0.03
     3   8    -0.03   0.01   0.00     0.00  -0.01  -0.01    -0.01   0.00   0.00
     4   6     0.04   0.00   0.00    -0.01  -0.07  -0.05     0.03  -0.02  -0.03
     5   6     0.25  -0.03   0.04     0.03   0.19   0.17    -0.06  -0.11   0.17
     6   6    -0.02  -0.02  -0.02     0.01  -0.04  -0.05     0.01   0.01  -0.03
     7   8    -0.03   0.01  -0.01     0.02   0.00  -0.00     0.02  -0.00   0.03
     8   1    -0.45   0.23  -0.04    -0.35  -0.32  -0.01    -0.41   0.18  -0.07
     9   6    -0.09  -0.01   0.00    -0.01  -0.06  -0.06     0.02   0.03  -0.06
    10   6    -0.10   0.02  -0.02    -0.01  -0.06  -0.06     0.02   0.03  -0.03
    11   1     0.06   0.02   0.00    -0.33   0.13   0.07     0.49  -0.24  -0.21
    12   1    -0.12   0.03   0.01     0.23  -0.12  -0.12    -0.32   0.13   0.13
    13   1     0.08  -0.33   0.25    -0.06   0.23  -0.18    -0.07   0.27  -0.20
    14   1     0.08   0.01   0.06     0.07   0.16   0.18    -0.16   0.12  -0.02
    15   1    -0.03   0.19  -0.09     0.26  -0.03   0.06    -0.01  -0.17   0.06
    16   1    -0.19   0.20  -0.14    -0.20   0.11   0.06    -0.04  -0.04   0.18
    17   1     0.12   0.24  -0.19     0.05   0.13   0.18     0.02   0.04  -0.03
    18   1     0.08  -0.27   0.15    -0.13  -0.04   0.21    -0.01   0.08  -0.07
    19   1     0.20  -0.10   0.17     0.13   0.17  -0.13    -0.00   0.06  -0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1332.5114              1384.7115              1406.6120
 Red. masses --      1.6185                 1.3790                 1.3765
 Frc consts  --      1.6932                 1.5579                 1.6046
 IR Inten    --     22.0033                10.5004                11.7436
 RamAct Fr= 1--      2.4881                 0.7332                 1.5830
  Dep-P Fr= 1--      0.6909                 0.7274                 0.7478
  Dep-U Fr= 1--      0.8172                 0.8422                 0.8557
 Alpha2 Fr= 1--      0.0026                 0.0003                 0.0001
 Beta2  Fr= 1--      0.3389                 0.1029                 0.2258
 AlphaG Fr= 1--      0.0006                 0.0044                 0.0005
 Gamma2 Fr= 1--     -2.1407                -0.3592                 0.9716
 Delta2 Fr= 1--     -0.5410                -0.6720                 0.5782
 Raman1 Fr= 1--       9.952                  2.933                  6.332
 ROA1   Fr= 1--    -222.824                -55.984                111.774
 CID1   Fr= 1--     -22.389                -19.089                 17.652
 Raman2 Fr= 1--       4.067                  1.235                  2.709
 ROA2   Fr= 1--     -47.049                 -3.244                 18.692
 CID2   Fr= 1--     -11.569                 -2.627                  6.900
 Raman3 Fr= 1--       8.133                  2.470                  5.418
 ROA3   Fr= 1--    -222.824                -55.984                111.774
 CID3   Fr= 1--     -27.396                -22.667                 20.629
 RC180  Fr= 1--       0.634                  0.684                  0.711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.03  -0.03     0.02   0.04   0.05     0.01   0.01   0.02
     2   6    -0.01   0.06   0.03     0.02  -0.05  -0.06     0.00  -0.03  -0.01
     3   8    -0.02  -0.01  -0.01    -0.01   0.00   0.00    -0.01   0.00   0.00
     4   6     0.14  -0.09   0.01    -0.06  -0.06  -0.00     0.08   0.07   0.01
     5   6    -0.09   0.07  -0.03    -0.01   0.02  -0.03    -0.07  -0.01   0.01
     6   6     0.00   0.01   0.02     0.07  -0.06  -0.06     0.04  -0.02  -0.03
     7   8    -0.04   0.01   0.01     0.02  -0.00   0.03    -0.02   0.00  -0.03
     8   1    -0.31   0.75  -0.15     0.11   0.51  -0.12    -0.24  -0.37   0.10
     9   6     0.01  -0.02  -0.00     0.00  -0.00   0.01     0.01   0.01  -0.01
    10   6     0.03  -0.02   0.01     0.01   0.00  -0.01     0.05   0.06  -0.07
    11   1     0.04  -0.04  -0.01    -0.46   0.29   0.20    -0.18   0.10   0.06
    12   1     0.16  -0.05  -0.08    -0.41   0.13   0.20    -0.22   0.08   0.12
    13   1     0.08  -0.34   0.26    -0.06   0.26  -0.19     0.06  -0.26   0.19
    14   1     0.07  -0.02   0.02     0.02  -0.00   0.01     0.04  -0.03  -0.03
    15   1     0.08  -0.04   0.04    -0.01   0.03  -0.01    -0.01  -0.09   0.05
    16   1     0.01  -0.03   0.01     0.02  -0.02   0.00     0.02  -0.05   0.07
    17   1    -0.03  -0.06   0.08    -0.03  -0.02   0.07    -0.24  -0.20   0.27
    18   1    -0.05   0.07   0.01    -0.02  -0.00   0.06    -0.04  -0.09   0.40
    19   1    -0.07   0.00  -0.04    -0.01  -0.06   0.02    -0.16  -0.37   0.13
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1409.7829              1438.3100              1488.4390
 Red. masses --      1.3100                 1.2851                 1.0477
 Frc consts  --      1.5340                 1.5664                 1.3676
 IR Inten    --      2.9727                 6.2536                 1.8055
 RamAct Fr= 1--      0.5271                 0.8597                 4.0663
  Dep-P Fr= 1--      0.5016                 0.5574                 0.7360
  Dep-U Fr= 1--      0.6680                 0.7158                 0.8479
 Alpha2 Fr= 1--      0.0026                 0.0032                 0.0010
 Beta2  Fr= 1--      0.0587                 0.1026                 0.5747
 AlphaG Fr= 1--      0.0028                -0.0039                -0.0067
 Gamma2 Fr= 1--      0.4166                 0.3447                 0.7090
 Delta2 Fr= 1--      0.2359                 0.3066                 0.3000
 Raman1 Fr= 1--       2.108                  3.439                 16.265
 ROA1   Fr= 1--      47.537                 42.903                 77.668
 CID1   Fr= 1--      22.547                 12.476                  4.775
 Raman2 Fr= 1--       0.704                  1.231                  6.896
 ROA2   Fr= 1--       8.110                  5.821                 14.617
 CID2   Fr= 1--      11.517                  4.729                  2.120
 Raman3 Fr= 1--       1.408                  2.461                 13.792
 ROA3   Fr= 1--      47.537                 42.903                 77.668
 CID3   Fr= 1--      33.751                 17.430                  5.631
 RC180  Fr= 1--       0.336                  0.432                  0.696
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.01  -0.01     0.01   0.01   0.02     0.00   0.00   0.00
     2   6    -0.00   0.02   0.01     0.00  -0.03  -0.02     0.00  -0.00  -0.00
     3   8     0.00  -0.00  -0.00    -0.01   0.00   0.00    -0.00   0.00  -0.00
     4   6    -0.05  -0.03  -0.01     0.05   0.05   0.01    -0.00   0.00   0.00
     5   6     0.05  -0.01   0.00    -0.04  -0.00   0.00     0.00   0.01  -0.01
     6   6    -0.03   0.02   0.02     0.04  -0.02  -0.02     0.01   0.00   0.01
     7   8     0.01  -0.00   0.01    -0.02   0.00  -0.02    -0.00  -0.00  -0.00
     8   1     0.13   0.15  -0.05    -0.17  -0.21   0.07     0.01   0.00  -0.00
     9   6    -0.11   0.06  -0.03    -0.06   0.04  -0.02     0.01  -0.01  -0.04
    10   6    -0.00   0.04  -0.04    -0.01  -0.06   0.07    -0.01   0.03   0.02
    11   1     0.13  -0.08  -0.06    -0.22   0.07   0.05    -0.06  -0.05  -0.02
    12   1     0.14  -0.05  -0.07    -0.22   0.08   0.04    -0.02   0.02  -0.09
    13   1    -0.03   0.14  -0.10     0.04  -0.17   0.12     0.00  -0.01   0.01
    14   1     0.47  -0.11   0.01     0.32  -0.09  -0.02     0.27   0.22   0.28
    15   1     0.34  -0.13   0.28     0.21  -0.13   0.20    -0.29   0.02  -0.17
    16   1     0.26  -0.41   0.05     0.18  -0.28   0.06    -0.16  -0.11   0.49
    17   1    -0.14  -0.09   0.15     0.22   0.15  -0.27    -0.18  -0.32  -0.19
    18   1     0.05  -0.14   0.17    -0.03   0.16  -0.32     0.27  -0.30  -0.01
    19   1     0.04  -0.19   0.12     0.01   0.34  -0.17     0.02   0.21  -0.09
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1491.3312              1507.8031              1513.7035
 Red. masses --      1.0472                 1.0626                 1.0637
 Frc consts  --      1.3722                 1.4233                 1.4359
 IR Inten    --      2.8447                 7.5161                14.2884
 RamAct Fr= 1--      3.5823                 7.8958                 0.6877
  Dep-P Fr= 1--      0.6990                 0.7467                 0.7102
  Dep-U Fr= 1--      0.8228                 0.8550                 0.8305
 Alpha2 Fr= 1--      0.0032                 0.0004                 0.0005
 Beta2  Fr= 1--      0.4913                 1.1251                 0.0952
 AlphaG Fr= 1--      0.0068                -0.0007                 0.0021
 Gamma2 Fr= 1--      0.1981                -0.9929                 0.1232
 Delta2 Fr= 1--      0.0685                -0.8842                 0.1973
 Raman1 Fr= 1--      14.329                 31.583                  2.751
 ROA1   Fr= 1--      21.210               -123.608                 18.141
 CID1   Fr= 1--       1.480                 -3.914                  6.595
 Raman2 Fr= 1--       5.895                 13.501                  1.142
 ROA2   Fr= 1--       4.207                -16.755                  1.379
 CID2   Fr= 1--       0.714                 -1.241                  1.207
 Raman3 Fr= 1--      11.790                 27.003                  2.285
 ROA3   Fr= 1--      21.210               -123.608                 18.141
 CID3   Fr= 1--       1.799                 -4.578                  7.941
 RC180  Fr= 1--       0.646                  0.710                  0.661
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00  -0.00   0.00     0.01   0.00  -0.00     0.01   0.02   0.01
     5   6    -0.01   0.01  -0.01    -0.04   0.01   0.03    -0.03  -0.03  -0.03
     6   6     0.01   0.00   0.01     0.01  -0.00   0.00    -0.00   0.00  -0.01
     7   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.06  -0.02   0.01    -0.00  -0.03   0.02
     9   6     0.02   0.03  -0.00    -0.00  -0.01   0.02    -0.01  -0.03  -0.02
    10   6    -0.03  -0.01  -0.02    -0.02   0.03   0.00    -0.02  -0.01  -0.02
    11   1    -0.07  -0.04  -0.02    -0.09  -0.07  -0.04     0.07   0.07   0.04
    12   1    -0.02   0.02  -0.07    -0.07   0.04  -0.08     0.00  -0.02   0.12
    13   1     0.00  -0.01   0.01     0.00  -0.01   0.01     0.01  -0.03   0.03
    14   1     0.17  -0.25  -0.21    -0.27  -0.02  -0.08    -0.00   0.36   0.35
    15   1    -0.28  -0.39   0.11     0.28   0.14   0.05     0.07   0.37  -0.21
    16   1    -0.21   0.18   0.19     0.17   0.01  -0.36     0.13  -0.26   0.13
    17   1    -0.03   0.15   0.37    -0.26  -0.29   0.08     0.05   0.24   0.36
    18   1     0.07   0.02  -0.28     0.37  -0.33  -0.22    -0.06   0.16  -0.23
    19   1     0.45  -0.04   0.19     0.35   0.22   0.02     0.32  -0.14   0.19
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1520.9857              1844.7831              3032.7339
 Red. masses --      1.0873                12.5553                 1.0354
 Frc consts  --      1.4820                25.1749                 5.6107
 IR Inten    --      2.6033               401.2521                12.8896
 RamAct Fr= 1--      4.8513                25.1812                42.0540
  Dep-P Fr= 1--      0.6792                 0.2581                 0.0223
  Dep-U Fr= 1--      0.8090                 0.4104                 0.0436
 Alpha2 Fr= 1--      0.0061                 0.2917                 0.8870
 Beta2  Fr= 1--      0.6541                 1.7222                 0.3056
 AlphaG Fr= 1--     -0.0237                 0.2263                 0.0493
 Gamma2 Fr= 1--     -0.5833                 1.0858                 1.6169
 Delta2 Fr= 1--      0.0391                 1.0094                 1.2006
 Raman1 Fr= 1--      19.405                100.725                168.216
 ROA1   Fr= 1--     -54.742                136.538                193.642
 CID1   Fr= 1--      -2.821                  1.356                  1.151
 Raman2 Fr= 1--       7.849                 20.667                  3.667
 ROA2   Fr= 1--     -14.311                 17.983                 29.201
 CID2   Fr= 1--      -1.823                  0.870                  7.964
 Raman3 Fr= 1--      15.698                 41.333                  7.334
 ROA3   Fr= 1--     -54.742                136.538                193.642
 CID3   Fr= 1--      -3.487                  3.303                 26.404
 RC180  Fr= 1--       0.618                 -0.179                 -0.913
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.01  -0.01    -0.03   0.02   0.01    -0.00  -0.00   0.00
     2   6    -0.01   0.01   0.01     0.79   0.02   0.23     0.00   0.00   0.00
     3   8     0.01  -0.00   0.00    -0.50  -0.03  -0.15    -0.00  -0.00  -0.00
     4   6     0.01   0.00  -0.00    -0.06   0.02  -0.01    -0.00   0.00   0.01
     5   6    -0.01   0.01   0.00    -0.02  -0.00  -0.00    -0.00  -0.00   0.00
     6   6    -0.04  -0.03  -0.06    -0.04  -0.01  -0.02    -0.00  -0.00  -0.00
     7   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     8   1    -0.01  -0.02   0.00     0.15  -0.09   0.04    -0.00  -0.02  -0.09
     9   6     0.00   0.01  -0.00     0.00  -0.00  -0.00    -0.02   0.00  -0.00
    10   6    -0.01   0.00   0.01     0.00  -0.00  -0.00     0.01   0.03  -0.03
    11   1     0.38   0.50   0.26     0.09   0.03  -0.02     0.00  -0.01   0.01
    12   1     0.19  -0.21   0.60    -0.00  -0.06  -0.00     0.01   0.01   0.00
    13   1     0.00  -0.01   0.01     0.01  -0.06   0.01     0.00  -0.00  -0.00
    14   1     0.04  -0.07  -0.06    -0.00   0.01   0.00    -0.04  -0.09   0.09
    15   1    -0.02  -0.09   0.05     0.01  -0.00   0.01     0.07  -0.10  -0.16
    16   1    -0.02   0.03   0.01    -0.00  -0.00   0.01     0.18   0.15   0.09
    17   1    -0.06  -0.11  -0.04    -0.01   0.00   0.03     0.46  -0.32   0.14
    18   1     0.11  -0.11  -0.06    -0.00   0.01  -0.01    -0.38  -0.31  -0.17
    19   1     0.06   0.11  -0.03     0.02   0.01   0.00    -0.16   0.26   0.42
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3037.9689              3048.9822              3061.5810
 Red. masses --      1.0393                 1.0840                 1.0601
 Frc consts  --      5.6513                 5.9372                 5.8545
 IR Inten    --     21.1158                33.0752                27.6090
 RamAct Fr= 1--    206.1180               103.4704               184.8128
  Dep-P Fr= 1--      0.0234                 0.1137                 0.0515
  Dep-U Fr= 1--      0.0457                 0.2042                 0.0980
 Alpha2 Fr= 1--      4.3363                 1.7516                 3.6375
 Beta2  Fr= 1--      1.5694                 3.5211                 3.0182
 AlphaG Fr= 1--      0.5075                -0.0154                -0.7447
 Gamma2 Fr= 1--     -4.5738                 1.3734                -4.7676
 Delta2 Fr= 1--     -2.8071                 0.7025                 4.0663
 Raman1 Fr= 1--     824.472                413.882                739.251
 ROA1   Fr= 1--    -528.917                154.323               -327.565
 CID1   Fr= 1--      -0.642                  0.373                 -0.443
 Raman2 Fr= 1--      18.833                 42.253                 36.218
 ROA2   Fr= 1--     -87.315                 27.340               -146.952
 CID2   Fr= 1--      -4.636                  0.647                 -4.057
 Raman3 Fr= 1--      37.667                 84.506                 72.436
 ROA3   Fr= 1--    -528.917                154.323               -327.565
 CID3   Fr= 1--     -14.042                  1.826                 -4.522
 RC180  Fr= 1--      -0.909                 -0.592                 -0.804
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     2   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     3   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   6     0.00  -0.00  -0.01    -0.00  -0.02  -0.08     0.00   0.00   0.01
     5   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     6   6     0.00   0.00   0.01    -0.00  -0.00  -0.01    -0.02   0.00  -0.07
     7   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     8   1    -0.00   0.03   0.14     0.01   0.19   0.96    -0.00  -0.02  -0.08
     9   6    -0.05   0.01  -0.01     0.00  -0.00   0.00    -0.01   0.00   0.00
    10   6    -0.00  -0.01   0.01     0.00   0.01  -0.00     0.00  -0.00   0.00
    11   1    -0.00   0.04  -0.06     0.00  -0.04   0.06     0.04  -0.47   0.72
    12   1    -0.02  -0.04  -0.00     0.03   0.06   0.01     0.20   0.45   0.05
    13   1    -0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00  -0.00   0.00
    14   1    -0.09  -0.24   0.25     0.01   0.03  -0.03    -0.00  -0.01   0.01
    15   1     0.18  -0.25  -0.42    -0.02   0.02   0.04     0.03  -0.03  -0.05
    16   1     0.48   0.41   0.24    -0.05  -0.04  -0.02     0.04   0.03   0.02
    17   1    -0.17   0.12  -0.05     0.07  -0.05   0.02    -0.04   0.03  -0.01
    18   1     0.12   0.10   0.05    -0.08  -0.07  -0.03     0.01   0.01   0.00
    19   1     0.06  -0.09  -0.14    -0.01   0.02   0.03     0.01  -0.01  -0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3092.8927              3096.7778              3102.7623
 Red. masses --      1.1008                 1.1017                 1.1023
 Frc consts  --      6.2040                 6.2251                 6.2523
 IR Inten    --     11.0639                22.5410                28.9349
 RamAct Fr= 1--     40.5739                52.7734                79.2997
  Dep-P Fr= 1--      0.7214                 0.6833                 0.7406
  Dep-U Fr= 1--      0.8382                 0.8119                 0.8510
 Alpha2 Fr= 1--      0.0200                 0.0620                 0.0127
 Beta2  Fr= 1--      5.6679                 7.1407                11.2469
 AlphaG Fr= 1--      0.0104                -0.0225                -0.0074
 Gamma2 Fr= 1--      6.8804                -0.3718                 2.1322
 Delta2 Fr= 1--      5.2834                -2.8008                 1.5287
 Raman1 Fr= 1--     162.296                211.094                317.199
 ROA1   Fr= 1--     829.588               -125.315                253.613
 CID1   Fr= 1--       5.112                 -0.594                  0.800
 Raman2 Fr= 1--      68.015                 85.689                134.963
 ROA2   Fr= 1--     122.862                 13.484                 38.943
 CID2   Fr= 1--       1.806                  0.157                  0.289
 Raman3 Fr= 1--     136.030                171.377                269.927
 ROA3   Fr= 1--     829.588               -125.315                253.613
 CID3   Fr= 1--       6.099                 -0.731                  0.940
 RC180  Fr= 1--       0.676                  0.624                  0.702
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     3   8    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     5   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     6   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.01  -0.00
     7   8    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.00  -0.02    -0.00   0.00   0.00     0.00   0.01   0.05
     9   6    -0.02  -0.06  -0.06     0.00   0.00   0.00    -0.00  -0.02  -0.01
    10   6    -0.00   0.02   0.02    -0.09   0.03  -0.00    -0.02  -0.06  -0.06
    11   1    -0.00  -0.00   0.00     0.00  -0.01   0.02     0.00  -0.04   0.07
    12   1     0.01   0.03   0.00     0.00   0.00   0.00    -0.04  -0.10  -0.01
    13   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    14   1     0.02   0.06  -0.09    -0.00  -0.01   0.01     0.01   0.02  -0.03
    15   1    -0.27   0.34   0.58     0.02  -0.03  -0.05    -0.07   0.09   0.15
    16   1     0.45   0.37   0.21    -0.02  -0.02  -0.01     0.12   0.10   0.06
    17   1     0.05  -0.03   0.02     0.61  -0.44   0.20    -0.02   0.00  -0.02
    18   1    -0.11  -0.09  -0.04     0.34   0.30   0.15     0.49   0.39   0.19
    19   1     0.07  -0.10  -0.17     0.11  -0.20  -0.33    -0.22   0.34   0.56
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3117.7164              3129.9267              3780.5682
 Red. masses --      1.1076                 1.0995                 1.0663
 Frc consts  --      6.3432                 6.3464                 8.9794
 IR Inten    --     18.3509                15.3012                47.1106
 RamAct Fr= 1--     77.9766                60.6909               104.9241
  Dep-P Fr= 1--      0.5761                 0.6753                 0.2052
  Dep-U Fr= 1--      0.7310                 0.8062                 0.3405
 Alpha2 Fr= 1--      0.2550                 0.0802                 1.4054
 Beta2  Fr= 1--      9.5002                 8.1545                 5.9544
 AlphaG Fr= 1--      0.0897                -0.0983                 0.5053
 Gamma2 Fr= 1--      4.1474               -11.9324                 4.4193
 Delta2 Fr= 1--      3.2021                -6.9857                -0.7277
 Raman1 Fr= 1--     311.906                242.764                419.697
 ROA1   Fr= 1--     500.618              -1369.055                400.964
 CID1   Fr= 1--       1.605                 -5.639                  0.955
 Raman2 Fr= 1--     114.003                 97.855                 71.452
 ROA2   Fr= 1--      73.921               -230.493                111.884
 CID2   Fr= 1--       0.648                 -2.355                  1.566
 Raman3 Fr= 1--     228.006                195.709                142.905
 ROA3   Fr= 1--     500.618              -1369.055                400.964
 CID3   Fr= 1--       2.196                 -6.995                  2.806
 RC180  Fr= 1--       0.462                  0.612                 -0.319
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     2   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     3   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   6     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     5   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     6   6    -0.03  -0.09   0.02     0.00   0.01  -0.00    -0.00  -0.00  -0.00
     7   8     0.00   0.00  -0.00     0.00   0.00   0.00    -0.06  -0.03  -0.01
     8   1     0.00  -0.00  -0.01     0.00   0.00   0.01     0.00   0.00  -0.00
     9   6     0.00   0.01  -0.01     0.04   0.05  -0.07     0.00   0.00  -0.00
    10   6    -0.00  -0.01  -0.01     0.00   0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.02   0.24  -0.40     0.00  -0.04   0.07    -0.00   0.00  -0.00
    12   1     0.34   0.78   0.12    -0.04  -0.09  -0.01     0.00   0.00  -0.00
    13   1    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.89   0.43   0.17
    14   1    -0.03  -0.08   0.08    -0.21  -0.62   0.64     0.00  -0.00   0.00
    15   1    -0.02   0.02   0.03    -0.11   0.17   0.25    -0.00   0.00   0.00
    16   1    -0.01  -0.01  -0.01    -0.15  -0.12  -0.09     0.00   0.00   0.00
    17   1    -0.01   0.00  -0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    18   1     0.08   0.06   0.03    -0.01  -0.01  -0.00     0.00   0.00   0.00
    19   1    -0.03   0.04   0.07    -0.00  -0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  8 and mass  15.99491
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   130.06299 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   727.011211206.344911436.23905
           X            0.99953   0.02996  -0.00641
           Y           -0.03014   0.99909  -0.03012
           Z            0.00550   0.03030   0.99953
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.11914     0.07180     0.06031
 Rotational constants (GHZ):           2.48241     1.49604     1.25657
 Zero-point vibrational energy     416296.8 (Joules/Mol)
                                   99.49733 (Kcal/Mol)
 Warning -- explicit consideration of  13 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    114.85   264.02   301.63   314.28   360.06
          (Kelvin)            400.90   446.07   503.52   528.44   542.57
                              675.93   782.25   833.99   990.19  1080.79
                             1185.18  1289.35  1325.18  1361.72  1392.38
                             1428.97  1487.54  1493.70  1564.66  1676.42
                             1716.63  1743.12  1792.61  1846.65  1862.06
                             1917.19  1992.29  2023.80  2028.36  2069.41
                             2141.53  2145.69  2169.39  2177.88  2188.36
                             2654.23  4363.43  4370.96  4386.81  4404.93
                             4449.98  4455.57  4464.18  4485.70  4503.27
                             5439.39
 
 Zero-point correction=                           0.158559 (Hartree/Particle)
 Thermal correction to Energy=                    0.167578
 Thermal correction to Enthalpy=                  0.168522
 Thermal correction to Gibbs Free Energy=         0.125282
 Sum of electronic and zero-point Energies=           -460.395085
 Sum of electronic and thermal Energies=              -460.386067
 Sum of electronic and thermal Enthalpies=            -460.385123
 Sum of electronic and thermal Free Energies=         -460.428362
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  105.156             34.174             91.005
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.502
 Rotational               0.889              2.981             28.623
 Vibrational            103.379             28.212             21.880
 Vibration     1          0.600              1.963              3.895
 Vibration     2          0.631              1.862              2.292
 Vibration     3          0.642              1.826              2.047
 Vibration     4          0.646              1.813              1.972
 Vibration     5          0.663              1.762              1.729
 Vibration     6          0.679              1.713              1.542
 Vibration     7          0.699              1.655              1.362
 Vibration     8          0.727              1.575              1.166
 Vibration     9          0.740              1.540              1.091
 Vibration    10          0.748              1.519              1.051
 Vibration    11          0.827              1.317              0.738
 Vibration    12          0.899              1.154              0.557
 Vibration    13          0.936              1.075              0.486
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.236654D-57        -57.625885       -132.688505
 Total V=0       0.202381D+16         15.306170         35.243758
 Vib (Bot)       0.101033D-70        -70.995535       -163.473261
 Vib (Bot)    1  0.258005D+01          0.411627          0.947807
 Vib (Bot)    2  0.109320D+01          0.038701          0.089113
 Vib (Bot)    3  0.947532D+00         -0.023406         -0.053895
 Vib (Bot)    4  0.906135D+00         -0.042807         -0.098567
 Vib (Bot)    5  0.779809D+00         -0.108012         -0.248706
 Vib (Bot)    6  0.690488D+00         -0.160844         -0.370357
 Vib (Bot)    7  0.609891D+00         -0.214747         -0.494474
 Vib (Bot)    8  0.527213D+00         -0.278014         -0.640150
 Vib (Bot)    9  0.496605D+00         -0.303989         -0.699960
 Vib (Bot)   10  0.480422D+00         -0.318377         -0.733090
 Vib (Bot)   11  0.359103D+00         -0.444781         -1.024146
 Vib (Bot)   12  0.290389D+00         -0.537020         -1.236535
 Vib (Bot)   13  0.262977D+00         -0.580083         -1.335690
 Vib (V=0)       0.864012D+02          1.936520          4.459002
 Vib (V=0)    1  0.312805D+01          0.495273          1.140409
 Vib (V=0)    2  0.170212D+01          0.230991          0.531875
 Vib (V=0)    3  0.157136D+01          0.196276          0.451943
 Vib (V=0)    4  0.153493D+01          0.186089          0.428485
 Vib (V=0)    5  0.142634D+01          0.154222          0.355110
 Vib (V=0)    6  0.135251D+01          0.131141          0.301962
 Vib (V=0)    7  0.128865D+01          0.110135          0.253595
 Vib (V=0)    8  0.122660D+01          0.088704          0.204250
 Vib (V=0)    9  0.120471D+01          0.080883          0.186239
 Vib (V=0)   10  0.119340D+01          0.076787          0.176807
 Vib (V=0)   11  0.111559D+01          0.047506          0.109386
 Vib (V=0)   12  0.107821D+01          0.032703          0.075301
 Vib (V=0)   13  0.106494D+01          0.027325          0.062918
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.583021D+08          7.765685         17.881149
 Rotational      0.401759D+06          5.603965         12.903607
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3                 333333333                                       1      1111111111111111 111                                   
     7                 111000000                                       8      5554444433222211 00099998  8 7 6   55  4333322221      
     8                 310996433                                       4      2109831083984196 83396429  2 5 8   84  7765175118   8  
     1                 083732983                                       5      1481880753436235 78438616  4 1 8   04  0770090804   0  
 
     X                 XXXXXXXXX                                       X      XXXXXXXXXXXXXXXX XXXXXXXX  X X X   XX  XXXXXXXXXX   X  
     X                       X                                         X                  X XX XX                     X              
                                                                       X                    XX XX                     X              
                                                                       X                     X XX                     X              
                                                                       X                        X                     X              
                                                                       X                                              X              
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
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                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
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                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000006397   -0.000008211   -0.000009308
      2        6           0.000012749    0.000009556    0.000007637
      3        8           0.000000733   -0.000001253    0.000001695
      4        6           0.000002007    0.000002439   -0.000002158
      5        6          -0.000007822   -0.000021516    0.000012119
      6        6          -0.000015533    0.000007155    0.000001297
      7        8          -0.000009814   -0.000002999   -0.000007863
      8        1          -0.000003633   -0.000000214   -0.000001295
      9        6          -0.000000410   -0.000005760    0.000000999
     10        6           0.000004665   -0.000002906    0.000007077
     11        1           0.000003889    0.000000172   -0.000002462
     12        1          -0.000000168   -0.000000853    0.000003972
     13        1           0.000000738   -0.000000030   -0.000000129
     14        1           0.000002706    0.000010061    0.000001354
     15        1          -0.000003097    0.000000945    0.000001028
     16        1           0.000000820   -0.000000660   -0.000000890
     17        1           0.000005043    0.000008163   -0.000010454
     18        1           0.000000758    0.000001185   -0.000001486
     19        1          -0.000000030    0.000004725   -0.000001134
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021516 RMS     0.000006184
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.923880D+02  0.217764D+01  0.423206D+01
      2   0.217764D+01  0.785867D+02  0.112433D+01
      3   0.423206D+01  0.112433D+01  0.756141D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.380462D+01  0.100282D+02  0.448694D+01
      2   0.432177D+01  0.715498D+01 -0.261637D+02
      3  -0.105525D+02  0.280335D+02 -0.854872D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.320872D+02  0.391801D+01  0.152661D+02
      2   0.192131D+02  0.206499D+01 -0.254271D+02
      3   0.128741D+02 -0.598300D+01  0.101609D+02
      4  -0.784889D+01 -0.584131D+02  0.752080D+01
      5   0.268591D+02  0.933451D+01 -0.647334D+02
      6  -0.292054D+01  0.768882D-01 -0.144083D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.379955D+01 -0.199914D+01 -0.118852D+01 -0.125319D+01  0.516961D+00
      2  -0.199914D+01  0.293375D+00  0.544674D+00  0.516961D+00 -0.389009D+01
      3  -0.118852D+01  0.544674D+00 -0.459055D+00  0.400534D-01 -0.126563D+01
                 6             7             8             9            10 
      1   0.400534D-01 -0.642015D+00 -0.364981D+00  0.233963D+00 -0.779870D+01
      2  -0.126563D+01 -0.364981D+00 -0.182511D+01 -0.152102D+01 -0.155997D+01
      3  -0.839235D+00  0.233963D+00 -0.152102D+01 -0.291066D+01 -0.357158D+01
                11            12            13            14            15 
      1  -0.155997D+01 -0.357158D+01 -0.124468D+01  0.660380D+00  0.102588D+01
      2  -0.152899D+01  0.723066D+00  0.660380D+00  0.275309D+00  0.440613D+00
      3   0.723066D+00 -0.616373D+00  0.102588D+01  0.440613D+00  0.674652D+00
                16            17            18            19            20 
      1  -0.225294D+01  0.942516D+00  0.236849D+00  0.176941D+02  0.558601D+00
      2   0.942516D+00  0.533917D+00  0.887209D+00  0.558601D+00  0.355819D+01
      3   0.236849D+00  0.887209D+00  0.152712D+01  0.415504D+01  0.220774D+00
                21            22            23            24            25 
      1   0.415504D+01  0.717236D-01  0.315233D+01 -0.377310D+00  0.296942D+01
      2   0.220774D+00  0.315233D+01  0.962156D+00  0.935412D+00 -0.151449D+00
      3   0.318397D+01 -0.377310D+00  0.935412D+00  0.912080D-02  0.406133D+01
                26            27            28            29            30 
      1  -0.151449D+00  0.406133D+01  0.133604D+01  0.337918D+01  0.134838D+01
      2   0.864454D+00  0.356580D-01  0.337918D+01 -0.328947D+00 -0.167103D+00
      3   0.356580D-01  0.288224D+01  0.134838D+01 -0.167103D+00  0.231210D+00
                31            32            33            34            35 
      1   0.225974D+01 -0.307731D+00  0.231317D+00  0.144533D+01 -0.314885D+00
      2  -0.307731D+00 -0.247674D+01  0.135147D+01 -0.314885D+00  0.267228D+01
      3   0.231317D+00  0.135147D+01 -0.735653D+00  0.641433D-01 -0.200758D+01
                36            37            38            39            40 
      1   0.641433D-01 -0.163960D+01 -0.331589D+01  0.107975D+01 -0.292925D+01
      2  -0.200758D+01 -0.331589D+01 -0.726049D+00 -0.255250D+01 -0.253766D+00
      3  -0.637558D+01  0.107975D+01 -0.255250D+01 -0.137143D+01 -0.253083D+01
                41            42            43            44            45 
      1  -0.253766D+00 -0.253083D+01  0.114480D+01 -0.286459D+01 -0.105362D+01
      2   0.240493D+00 -0.896575D+00 -0.286459D+01 -0.195650D+01  0.382669D+01
      3  -0.896575D+00  0.473465D+01 -0.105362D+01  0.382669D+01  0.691393D+00
                46            47            48            49            50 
      1  -0.184508D+01  0.137064D+01 -0.922478D+00  0.391061D+00  0.234476D+01
      2   0.137064D+01  0.251867D+01  0.757967D+00  0.234476D+01  0.280100D+01
      3  -0.922478D+00  0.757967D+00  0.264398D+01  0.956062D+00  0.169184D+01
                51            52            53            54            55 
      1   0.956062D+00 -0.114263D+01  0.119861D+01  0.165225D+01 -0.440535D+01
      2   0.169184D+01  0.119861D+01  0.695976D+00 -0.313752D+01 -0.221704D+01
      3  -0.455097D+01  0.165225D+01 -0.313752D+01  0.262006D+01 -0.100937D+01
                56            57            58            59            60 
      1  -0.221704D+01 -0.100937D+01 -0.855208D+00 -0.115111D+01 -0.191394D+00
      2  -0.331791D+01 -0.628168D-01 -0.115111D+01  0.424998D+01 -0.139318D+01
      3  -0.628168D-01 -0.787557D+00 -0.191394D+00 -0.139318D+01 -0.154041D+00
                61            62            63            64            65 
      1  -0.190590D+01 -0.373371D+00 -0.120138D+00 -0.168331D+00 -0.953345D-01
      2  -0.373371D+00 -0.323959D+01  0.182096D+01 -0.953345D-01 -0.341724D-01
      3  -0.120138D+00  0.182096D+01 -0.830145D+00  0.114752D+01  0.489637D-01
                66            67            68            69            70 
      1   0.114752D+01  0.295632D-01  0.121483D+00  0.472118D-01  0.130812D+01
      2   0.489637D-01  0.121483D+00  0.134321D+01  0.114717D+01  0.387037D+00
      3   0.678275D-01  0.472118D-01  0.114717D+01  0.992934D+00  0.164428D+00
                71            72            73            74            75 
      1   0.387037D+00  0.164428D+00  0.180507D+01  0.325423D+01 -0.106910D+00
      2   0.176497D+01  0.129376D+01  0.325423D+01  0.132402D+00  0.338827D+01
      3   0.129376D+01  0.844774D+01 -0.106910D+00  0.338827D+01  0.108788D+01
                76            77            78            79            80 
      1   0.398868D+01  0.967201D+00  0.342151D+01 -0.245903D-01  0.324233D+01
      2   0.967201D+00 -0.147906D+01  0.134175D+01  0.324233D+01  0.118649D+01
      3   0.342151D+01  0.134175D+01 -0.367664D+01  0.202102D+01 -0.390041D+01
                81            82            83            84            85 
      1   0.202102D+01  0.434580D+00  0.447150D+01 -0.907204D+00  0.412112D+01
      2  -0.390041D+01  0.447150D+01  0.199106D+00  0.303366D+01  0.391832D+00
      3  -0.137855D+00 -0.907204D+00  0.303366D+01  0.478180D+00  0.315029D+01
                86            87            88            89            90 
      1   0.391832D+00  0.315029D+01 -0.405157D+00  0.340660D+01  0.982965D+00
      2   0.152594D+01  0.304241D+00  0.340660D+01  0.149002D+01 -0.315836D+01
      3   0.304241D+00 -0.423226D+01  0.982965D+00 -0.315836D+01 -0.235298D+01
                91            92            93            94            95 
      1  -0.500858D-01  0.417271D+00 -0.117453D+01  0.121842D+01 -0.746978D+00
      2   0.417271D+00 -0.287170D+00  0.656001D-01 -0.746978D+00  0.931518D+00
      3  -0.117453D+01  0.656001D-01 -0.756218D+00  0.195546D+00 -0.182891D+01
                96            97            98            99           100 
      1   0.195546D+00 -0.169574D+01  0.704765D-01 -0.102098D+01 -0.189255D+01
      2  -0.182891D+01  0.704765D-01 -0.128741D+01  0.153509D+01 -0.205183D+01
      3   0.361634D+01 -0.102098D+01  0.153509D+01 -0.823810D+01 -0.631789D+00
               101           102           103           104           105 
      1  -0.205183D+01 -0.631789D+00 -0.222884D+01 -0.229434D+01 -0.818385D+00
      2  -0.244199D+01 -0.990982D+00 -0.229434D+01 -0.699679D+01 -0.241667D+01
      3  -0.990982D+00 -0.117812D+01 -0.818385D+00 -0.241667D+01 -0.165139D+01
               106           107           108           109           110 
      1  -0.216276D+00 -0.476452D+00 -0.948022D+00  0.493097D+01  0.357137D+01
      2  -0.476452D+00 -0.105070D+01 -0.106829D+01  0.357137D+01  0.481211D+01
      3  -0.948022D+00 -0.106829D+01 -0.167342D+01 -0.245415D-01 -0.188971D+00
               111           112           113           114           115 
      1  -0.245415D-01  0.263082D+01  0.226813D+01 -0.119804D-01  0.533795D+00
      2  -0.188971D+00  0.226813D+01  0.401178D+01 -0.666131D-01  0.445971D+00
      3   0.913073D+00 -0.119804D-01 -0.666131D-01  0.631777D+00  0.612125D+00
               116           117           118           119           120 
      1   0.445971D+00  0.612125D+00  0.643373D+00  0.257658D+00 -0.519340D+00
      2   0.654482D+00  0.748155D+00  0.257658D+00  0.535857D+00 -0.588599D+00
      3   0.748155D+00 -0.110214D+00 -0.519340D+00 -0.588599D+00  0.514055D+00
               121           122           123           124           125 
      1   0.929235D+00 -0.524096D+00 -0.220498D-01 -0.133547D+01  0.133685D+00
      2  -0.524096D+00  0.418298D+01 -0.248605D+01  0.133685D+00 -0.285512D+01
      3  -0.220498D-01 -0.248605D+01  0.275022D+01 -0.573237D+00  0.287101D+01
               126           127           128           129           130 
      1  -0.573237D+00 -0.299156D+01  0.118483D+01  0.140798D+01  0.138826D+01
      2   0.287101D+01  0.118483D+01 -0.121887D+01 -0.102910D+01 -0.174960D+01
      3  -0.382021D+01  0.140798D+01 -0.102910D+01 -0.133287D+01 -0.126973D+01
               131           132           133           134           135 
      1  -0.174960D+01 -0.126973D+01  0.306867D+01 -0.191273D+01 -0.214154D+01
      2   0.281475D+01  0.134663D+01 -0.191273D+01  0.225734D+01  0.209500D+01
      3   0.134663D+01  0.185952D+01 -0.214154D+01  0.209500D+01  0.371021D+01
               136           137           138           139           140 
      1  -0.700291D+01 -0.179224D+01 -0.182652D+01 -0.420679D+01 -0.180801D+01
      2  -0.179224D+01 -0.148507D+01 -0.806562D+00 -0.180801D+01 -0.189279D+01
      3  -0.182652D+01 -0.806562D+00 -0.154385D+01 -0.141055D+01 -0.808776D+00
               141           142           143           144           145 
      1  -0.141055D+01 -0.228533D+01 -0.843843D+00 -0.191811D+01  0.348880D+01
      2  -0.808776D+00 -0.843843D+00 -0.781360D+00 -0.227620D+00 -0.216577D+01
      3  -0.874292D+00 -0.191811D+01 -0.227620D+00 -0.144437D+01  0.100348D+01
               146           147           148           149           150 
      1  -0.216577D+01  0.100348D+01 -0.209337D+01  0.160771D+01 -0.952420D+00
      2   0.279033D+01 -0.169545D+01  0.160771D+01 -0.371670D+01  0.149334D+01
      3  -0.169545D+01  0.189097D+01 -0.952420D+00  0.149334D+01 -0.988045D+00
               151           152           153           154           155 
      1   0.834150D+00 -0.886482D+00  0.842687D+00 -0.481623D+01 -0.325746D+01
      2  -0.886482D+00  0.990668D+00 -0.905164D+00 -0.325746D+01 -0.295575D+01
      3   0.842687D+00 -0.905164D+00  0.172455D+01  0.767731D-01 -0.162510D+00
               156           157           158           159           160 
      1   0.767731D-01 -0.305029D+01 -0.268958D+01 -0.268998D+00 -0.127426D+01
      2  -0.162510D+00 -0.268958D+01 -0.414799D+01  0.153824D-01 -0.107567D+01
      3  -0.119920D+01 -0.268998D+00  0.153824D-01 -0.526572D+00 -0.785364D+00
               161           162           163           164           165 
      1  -0.107567D+01 -0.785364D+00 -0.152209D+01 -0.106115D-01  0.166385D+01
      2  -0.138107D+01 -0.308545D+00 -0.106115D-01 -0.515112D+00 -0.538380D+00
      3  -0.308545D+00 -0.455831D+00  0.166385D+01 -0.538380D+00 -0.176647D+01
               166           167           168           169           170 
      1   0.832993D+00 -0.505587D+00 -0.121421D+01  0.187603D+01 -0.562758D+00
      2  -0.505587D+00  0.126105D+01  0.109456D+01 -0.562758D+00  0.126625D+01
      3  -0.121421D+01  0.109456D+01  0.295989D+01 -0.231076D+01  0.112098D+01
               171 
      1  -0.231076D+01
      2   0.112098D+01
      3   0.674607D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.549469D+00 -0.488552D+00  0.761204D+00 -0.467935D+01  0.328124D+01
      2   0.680448D+01 -0.157663D+01  0.643721D+01 -0.495247D+01  0.727960D-01
      3  -0.646116D+01 -0.407680D+01  0.117185D+01  0.796653D+01  0.341527D+01
                 6             7             8             9            10 
      1  -0.378898D+01  0.247905D+01  0.160905D+00 -0.393984D+01 -0.277942D+01
      2  -0.758136D+00 -0.557022D+01 -0.369487D+01 -0.270489D+01  0.489137D+00
      3   0.266007D+01  0.401437D+01 -0.105036D+01  0.168106D+01  0.524362D+01
                11            12            13            14            15 
      1  -0.348241D+01 -0.775355D+00  0.168918D+01 -0.105476D+02 -0.259029D+01
      2   0.289803D+01 -0.959261D+01  0.852816D+01 -0.140331D+01 -0.543270D+00
      3   0.111582D+02 -0.240167D+01  0.727093D+01 -0.575539D+01 -0.413080D+00
                16            17            18            19            20 
      1  -0.230227D+01  0.710290D+01  0.774870D+01  0.156021D+01  0.518960D+01
      2  -0.698080D+01  0.210658D+01 -0.360983D+01  0.246241D+01  0.202447D+01
      3  -0.800096D+01  0.508841D+01  0.290349D+00 -0.664097D+01 -0.192504D+02
                21            22            23            24            25 
      1   0.411514D-01 -0.335993D+00  0.332195D+01 -0.192610D+01  0.236835D+01
      2   0.172407D+02 -0.794283D+00  0.277413D+01  0.170990D+00  0.370384D+01
      3  -0.213836D+01 -0.355265D+01 -0.126511D+01 -0.131637D+01  0.129032D+01
                26            27            28            29            30 
      1   0.205211D+01 -0.100914D+01  0.250676D+01 -0.191157D+01  0.192742D+01
      2   0.457489D-01  0.731284D+01  0.204481D+01 -0.419938D+01  0.528767D+00
      3  -0.452056D+01 -0.269364D+01 -0.110608D+01 -0.180065D+01  0.152743D+01
                31            32            33            34            35 
      1  -0.277483D+01  0.228582D+00  0.204101D+01  0.782486D+00  0.448038D+01
      2  -0.443021D+01  0.174591D+01 -0.186403D+01 -0.535214D+01  0.213822D+00
      3   0.377078D+01  0.733056D+01 -0.293777D+00  0.342540D+01 -0.144802D+01
                36            37            38            39            40 
      1   0.675438D+00 -0.355278D+00  0.127018D+00 -0.787409D+00  0.972249D+00
      2  -0.258492D+01 -0.115975D+01  0.533988D+01  0.715212D+01  0.508473D+01
      3   0.970556D-01 -0.516462D+01 -0.490438D+01 -0.424459D+01  0.434359D+01
                41            42            43            44            45 
      1   0.886507D+00 -0.305465D+01  0.219991D+00  0.523181D+01 -0.110801D+01
      2   0.866890D+00 -0.402181D+01 -0.286944D+01 -0.354794D+01 -0.212113D+01
      3  -0.110673D+01 -0.374841D+00 -0.316016D+01 -0.233326D+00  0.542298D+01
                46            47            48            49            50 
      1  -0.152713D+01 -0.329871D+01  0.423480D+00 -0.383247D+01 -0.550630D+01
      2  -0.570798D+01  0.917502D+00 -0.316555D+01  0.338134D+00  0.234233D+01
      3   0.798061D+01  0.187380D+01  0.259481D+01  0.499102D+01 -0.107813D-01
                51            52            53            54            55 
      1  -0.114880D+02 -0.100967D+01 -0.301181D+01  0.962714D+01  0.287356D+01
      2   0.506840D+01 -0.575260D+01  0.268549D+01  0.144446D+01 -0.240388D+01
      3   0.180022D+01 -0.175386D+00 -0.605659D+00 -0.549998D+01 -0.130513D+02
                56            57            58            59            60 
      1   0.106677D+01  0.112691D+01  0.227376D+01  0.512035D+01 -0.680898D+01
      2  -0.263287D+01  0.154937D+01 -0.793760D+00 -0.238142D+01  0.448000D+00
      3  -0.709645D+01 -0.107230D+01  0.153828D+01 -0.592792D+01  0.320637D+00
                61            62            63            64            65 
      1   0.100852D+01  0.954771D+00  0.439211D+01 -0.734097D+00  0.157801D+00
      2  -0.299655D+01 -0.345126D+00 -0.119131D+01  0.810734D+00  0.969438D+00
      3  -0.447429D+01  0.195839D+01 -0.137209D+01 -0.164406D+00 -0.104311D+01
                66            67            68            69            70 
      1   0.158838D+00  0.799303D-01  0.280003D+00 -0.342083D+00  0.978078D+00
      2   0.469733D+00 -0.498855D-01  0.255699D+00  0.134616D+00 -0.416869D+01
      3   0.121192D+00  0.922113D+00 -0.270092D+00 -0.352971D+00  0.172875D+01
                71            72            73            74            75 
      1   0.326281D+01 -0.510349D+01 -0.765364D+00 -0.299138D+01 -0.256709D+01
      2  -0.656350D+00  0.291805D+01  0.158409D+01 -0.784681D+01 -0.185175D+01
      3  -0.391199D+00 -0.414973D+00  0.110588D+02  0.151582D+01  0.882078D+01
                76            77            78            79            80 
      1  -0.315531D+01 -0.279970D+00  0.140336D+01 -0.414908D+01  0.514889D+01
      2  -0.811891D+01 -0.314445D+01  0.105722D+02 -0.939240D+01  0.118293D+02
      3   0.965653D+01 -0.376769D+01  0.647613D+01  0.890843D+01  0.586278D+01
                81            82            83            84            85 
      1   0.199668D+01  0.526684D+01  0.440114D+01  0.579011D+01  0.535563D+01
      2   0.777116D+00  0.426418D+00 -0.127789D+02  0.305661D+01 -0.116069D+02
      3  -0.824571D+01  0.577954D+01 -0.870146D+01  0.701635D+01 -0.273663D+01
                86            87            88            89            90 
      1   0.402196D+01 -0.743843D+01  0.618127D+01 -0.958378D+00 -0.966307D+01
      2  -0.103587D+01  0.887915D+00 -0.314220D+01 -0.136464D+00  0.343552D+01
      3   0.252167D+01 -0.392667D+01  0.556120D+01 -0.321769D+01 -0.594754D+01
                91            92            93            94            95 
      1  -0.190543D+01  0.725932D+00 -0.578999D+00  0.244066D+01 -0.460207D+01
      2  -0.614319D-01  0.108654D+01 -0.621774D+00  0.324980D+01 -0.703984D+00
      3   0.175446D+00 -0.168785D+01  0.563285D+00 -0.861393D+00  0.183935D+01
                96            97            98            99           100 
      1   0.560681D+01 -0.157564D+01  0.618501D+01 -0.101401D+02  0.243525D+01
      2  -0.189247D+01 -0.472526D+01 -0.827223D+00  0.219939D+01 -0.268998D+01
      3  -0.162222D+01  0.128927D+01 -0.971534D+00  0.315424D+01  0.185255D+01
               101           102           103           104           105 
      1   0.270139D+01 -0.577692D+00  0.278784D+01  0.787844D+01 -0.948459D+00
      2  -0.210543D+01  0.137615D+01 -0.399570D+01 -0.239163D+01  0.171859D+00
      3  -0.349012D+00 -0.196434D+00  0.421148D+01 -0.189937D+01 -0.392409D+00
               106           107           108           109           110 
      1  -0.512549D+00  0.988794D+00 -0.391202D+00 -0.156760D+01 -0.585746D+00
      2  -0.689795D+00 -0.505024D+00 -0.774110D+00  0.178747D+01  0.189737D+01
      3   0.618594D+00  0.243289D+00  0.126149D+01  0.121079D+02  0.367021D+01
               111           112           113           114           115 
      1  -0.236618D+01 -0.103069D+01 -0.271446D+00 -0.175316D+01 -0.130586D+01
      2   0.180471D+01  0.100298D+01  0.125492D+01  0.912236D+00 -0.202611D-01
      3   0.299107D+00  0.515931D+01  0.404789D+01  0.643608D-02  0.142993D+01
               116           117           118           119           120 
      1  -0.477360D+00  0.193478D+00  0.388197D-02 -0.349482D+00 -0.263512D+00
      2   0.828344D+00  0.441909D+00  0.247027D+01  0.153136D+01 -0.100996D+01
      3   0.978458D-01  0.789863D+00  0.198985D+01  0.136837D+01 -0.171854D+01
               121           122           123           124           125 
      1  -0.245876D-01 -0.748191D+00 -0.304158D+01  0.228359D+00  0.578867D+00
      2   0.187678D+01  0.594562D+01 -0.709426D+01 -0.174543D+01 -0.677256D+01
      3   0.219940D+01  0.100818D+02 -0.638788D+01 -0.235413D+01 -0.714522D+01
               126           127           128           129           130 
      1   0.291768D+01 -0.173785D+01  0.105601D+01  0.215898D+01  0.170999D+01
      2   0.875984D+01 -0.406075D+01  0.327135D+01  0.528253D+01  0.304036D+01
      3   0.654008D+01  0.468050D+00 -0.342620D+01 -0.165379D+01 -0.173227D+01
               131           132           133           134           135 
      1  -0.145164D+01 -0.369973D+01  0.214908D+01 -0.617704D+00 -0.536371D+01
      2  -0.407223D+01 -0.601709D+01  0.406425D+01 -0.571862D+01 -0.109950D+02
      3   0.605591D+01  0.241762D+01 -0.160296D+01  0.520275D+01  0.394993D+01
               136           137           138           139           140 
      1   0.204757D+01  0.194058D+01  0.950293D+00  0.131575D+01  0.210943D+01
      2   0.182418D+01  0.136549D+01  0.523732D+01  0.170208D+01  0.139269D+01
      3  -0.906842D+01 -0.749299D+01 -0.365952D+01 -0.554110D+01 -0.757451D+01
               141           142           143           144           145 
      1  -0.417986D+00  0.145286D+01  0.156296D+01  0.582479D+00 -0.196882D+01
      2   0.283040D+01  0.247914D+01  0.353150D+00  0.324792D+01 -0.844312D+01
      3  -0.284615D+01 -0.373964D+01 -0.338911D+01 -0.193692D+01 -0.967858D+01
               146           147           148           149           150 
      1   0.242090D+01  0.115194D+01  0.126115D+01 -0.343176D+01 -0.845457D+00
      2   0.519153D+01 -0.198961D+01  0.518738D+01 -0.433230D+01  0.208236D+01
      3   0.503849D+01 -0.300315D+01  0.708361D+01 -0.618014D+01  0.310846D+01
               151           152           153           154           155 
      1  -0.889441D-02  0.135910D+01  0.114749D+01 -0.465717D+01 -0.433816D+01
      2  -0.344979D+01  0.254939D+01 -0.285723D+01  0.597874D+01  0.449228D+01
      3  -0.276992D+01  0.220740D+01 -0.234030D+01  0.233489D+01 -0.224245D+01
               156           157           158           159           160 
      1  -0.345142D+01 -0.423619D+01 -0.554392D+01 -0.251567D+01 -0.219275D+01
      2   0.404941D+01  0.488914D+01  0.382838D+01  0.223180D+01  0.176736D+01
      3  -0.310259D-02  0.195777D+01 -0.341593D+01  0.391288D+00  0.642235D+00
               161           162           163           164           165 
      1  -0.901403D+00 -0.173799D+01  0.185356D+01 -0.234114D+01 -0.312267D+01
      2   0.153433D+01  0.225831D+01 -0.417901D-01  0.717586D+00  0.185380D+01
      3  -0.115939D+01  0.554246D+00  0.125549D+01 -0.184594D+01 -0.258645D+01
               166           167           168           169           170 
      1  -0.193078D+01  0.469157D+01  0.380119D+01 -0.370251D+01  0.619015D+01
      2  -0.157484D+00 -0.101418D+01 -0.331967D+01 -0.135246D+01 -0.103177D+01
      3  -0.453846D+00  0.297100D+01  0.286070D+01 -0.263105D+01  0.347121D+01
               171 
      1   0.973849D+01
      2  -0.807211D+01
      3   0.470985D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.778949D+01 -0.193758D+01 -0.370252D+01  0.300043D+01 -0.103160D+02
      2  -0.399726D+01 -0.215397D+00 -0.243881D+00 -0.282482D+01  0.160031D+02
      3  -0.379223D+01  0.215297D+01  0.394640D+01 -0.175613D+00 -0.568713D+01
      4  -0.608643D+01  0.142710D+02  0.429174D+01  0.689098D+01 -0.730579D+01
      5  -0.627673D+01  0.495164D+01  0.133088D+02  0.335012D+01 -0.497887D+01
      6   0.351851D+01  0.199219D+00 -0.110243D+01 -0.149204D+01  0.832571D+01
                 6             7             8             9            10 
      1  -0.548622D+01  0.226206D+01 -0.477967D+01 -0.101872D+02 -0.524911D+02
      2   0.228102D+01  0.621442D+00  0.174774D+01 -0.270943D+01  0.309213D+02
      3   0.320521D+01 -0.288350D+01  0.303192D+01  0.128966D+02  0.215698D+02
      4  -0.276122D+01  0.327232D+01  0.280631D+01 -0.395599D+01 -0.390702D+01
      5   0.502666D+00  0.676613D+01 -0.427584D+01 -0.419820D+01 -0.190554D+02
      6   0.807653D+01 -0.117471D+01  0.964033D+01  0.900847D+01  0.300363D+01
                11            12            13            14            15 
      1   0.184320D+01 -0.892544D+01 -0.666001D+01  0.134995D+01  0.845283D+01
      2  -0.756429D+01  0.843264D+01  0.208622D+01 -0.435564D+00 -0.187410D+01
      3   0.572109D+01  0.492803D+00  0.457379D+01 -0.914381D+00 -0.657873D+01
      4  -0.155161D+02  0.968686D+00  0.497732D+01 -0.308959D+01  0.125658D+01
      5   0.818398D+00 -0.186045D+02 -0.193355D+01  0.530853D+00 -0.125266D+01
      6  -0.510025D+01  0.106262D+01 -0.403784D+00 -0.560766D+01  0.526363D+00
                16            17            18            19            20 
      1  -0.163434D+02  0.870389D+01 -0.135433D+00  0.103036D+03  0.695695D+00
      2   0.823626D+01 -0.816772D+01  0.309416D+00 -0.566553D+02  0.409899D+01
      3   0.810709D+01 -0.536173D+00 -0.173983D+00 -0.463807D+02 -0.479469D+01
      4  -0.161398D+01 -0.724808D+01  0.170446D+01 -0.242249D-01  0.252051D+02
      5  -0.958505D+00  0.353791D+01 -0.636364D+01  0.243073D+02 -0.727226D+00
      6   0.200247D+01 -0.215953D+01 -0.549295D+01 -0.538827D+01  0.269169D+01
                21            22            23            24            25 
      1   0.158364D+02  0.375540D+01  0.922143D+01 -0.173805D+01  0.133644D+02
      2  -0.122345D+02 -0.306645D+01  0.934953D-01  0.764548D+00 -0.107034D+02
      3  -0.360190D+01 -0.688945D+00 -0.931492D+01  0.973498D+00 -0.266102D+01
      4  -0.854730D+00  0.213072D+02  0.157668D+01  0.548208D+01 -0.131953D+01
      5   0.287544D+02 -0.120122D+01  0.433607D+01  0.436742D+00  0.274366D+02
      6  -0.243624D+01  0.331560D+01 -0.484843D+00  0.492983D+01 -0.260814D+01
                26            27            28            29            30 
      1  -0.174989D+01  0.123834D+02 -0.642426D+01  0.468174D+01  0.232475D+01
      2   0.150697D+01 -0.136612D+02  0.436851D+01 -0.524570D+01 -0.115479D+01
      3   0.242921D+00  0.127778D+01  0.205575D+01  0.563962D+00 -0.116997D+01
      4   0.594822D+01 -0.121962D+01  0.834637D+00 -0.150363D+00 -0.447465D+00
      5  -0.351308D+00  0.173404D+02  0.242020D+01 -0.700124D-01 -0.537740D+00
      6   0.504813D+01 -0.178476D+01  0.118617D+01 -0.862150D+00 -0.232445D+01
                31            32            33            34            35 
      1  -0.664977D+01  0.100733D+02 -0.678152D+01  0.150881D+00 -0.104987D+02
      2   0.483065D+01 -0.164483D+02  0.481604D+01 -0.991579D+00  0.177283D+02
      3   0.181911D+01  0.637508D+01  0.196548D+01  0.840697D+00 -0.722959D+01
      4  -0.356542D+01 -0.170326D+01  0.161944D+01 -0.811611D+00 -0.894402D+00
      5  -0.116521D+01  0.413784D+00 -0.382465D+01 -0.253335D+01 -0.968152D+00
      6   0.128514D+01  0.188117D+01 -0.370093D+01 -0.855177D-01 -0.109897D+01
                36            37            38            39            40 
      1   0.919814D+01  0.239676D+01  0.839432D+01 -0.483816D+01  0.144199D+02
      2   0.119892D+02 -0.128058D+01 -0.190604D+01  0.360570D+01 -0.435209D+01
      3  -0.211873D+02 -0.111618D+01 -0.648828D+01  0.123246D+01 -0.100678D+02
      4   0.934720D+00  0.124121D+02  0.330802D+00  0.513434D+01 -0.279098D+00
      5  -0.543018D+01 -0.533754D+01  0.583645D+01  0.293068D+01  0.109899D+02
      6  -0.101063D+02 -0.282241D+01  0.502703D+01  0.103221D+01  0.374481D+01
                41            42            43            44            45 
      1   0.234536D+00  0.719430D+01 -0.319753D+01  0.718656D+01  0.336417D+01
      2   0.381185D+01 -0.433073D+01  0.131427D+01 -0.280043D+01 -0.652817D+01
      3  -0.404639D+01 -0.286357D+01  0.188326D+01 -0.438613D+01  0.316400D+01
      4  -0.383899D+00  0.314573D+01  0.864077D+01  0.188028D+01 -0.873166D+01
      5   0.417177D+01 -0.942517D+01  0.449275D+01 -0.933973D+01  0.286806D+01
      6   0.465259D+01 -0.519889D+01 -0.251384D+01 -0.534657D+01  0.328638D+01
                46            47            48            49            50 
      1  -0.378251D+01  0.366958D+01  0.778300D+01  0.210378D+01  0.685439D+01
      2  -0.798243D+00 -0.694262D+01 -0.962513D+00 -0.774351D+01 -0.115230D+02
      3   0.458075D+01  0.327304D+01 -0.682049D+01  0.563973D+01  0.466858D+01
      4  -0.228604D+01 -0.121535D+02 -0.387559D+01 -0.667933D+01 -0.856080D+01
      5   0.404579D+01 -0.579759D+01 -0.757654D+01 -0.469874D+01 -0.705131D+01
      6   0.706624D+00 -0.930317D+01 -0.548436D+01 -0.847829D+01 -0.114988D+02
                51            52            53            54            55 
      1  -0.805119D+01  0.630772D+01 -0.629267D+01  0.689622D+01  0.462436D+01
      2  -0.110425D+02 -0.186570D+01 -0.683952D+01  0.102272D+02 -0.908290D+01
      3   0.190937D+02 -0.444202D+01  0.131322D+02 -0.171234D+02  0.445854D+01
      4  -0.518260D+01 -0.150432D+01 -0.260375D+01  0.154818D+01 -0.185283D+02
      5   0.471788D+01 -0.264287D+01  0.164976D+01 -0.644412D+01 -0.143706D+01
      6  -0.246456D+01 -0.203283D+01 -0.174135D+00  0.647637D+01 -0.360723D+01
                56            57            58            59            60 
      1   0.191803D+01 -0.119215D+00  0.352592D+01 -0.211248D+02  0.619954D+01
      2  -0.102483D+02  0.506936D+00 -0.675735D+01  0.306409D+02 -0.252199D+01
      3   0.833026D+01 -0.387722D+00  0.323144D+01 -0.951601D+01 -0.367754D+01
      4  -0.710386D+01 -0.283183D+01 -0.459496D+00 -0.577268D+01 -0.205808D+01
      5  -0.677661D+00  0.331565D+01 -0.114225D+00 -0.141005D+01  0.183232D+01
      6  -0.201563D+01 -0.927107D+00 -0.192680D+01 -0.486014D+01  0.897289D+01
                61            62            63            64            65 
      1  -0.115741D+01  0.949179D+01 -0.843077D+01  0.322567D+00 -0.406748D+00
      2  -0.284669D+00 -0.145723D+02  0.282253D+01 -0.332442D+01 -0.179859D+00
      3   0.144208D+01  0.508051D+01  0.560824D+01  0.300186D+01  0.586607D+00
      4  -0.528020D+01 -0.399331D+01  0.171837D+00 -0.382265D+00  0.235272D+01
      5   0.328747D+01  0.190949D+01 -0.233346D+01  0.105860D+01  0.116364D+01
      6  -0.115121D+01  0.112618D+02 -0.616857D+01  0.208587D+01  0.175722D+00
                66            67            68            69            70 
      1   0.387783D+00  0.338803D+00 -0.588071D+01 -0.362380D+01  0.475245D+00
      2  -0.704835D+00 -0.228856D+00  0.314908D+01  0.114771D+01 -0.342903D+00
      3   0.317052D+00 -0.109947D+00  0.273163D+01  0.247609D+01 -0.132342D+00
      4   0.248427D+01  0.170621D+01  0.467986D+00  0.210975D+00  0.155631D+01
      5   0.655778D+01  0.711112D+00  0.461435D+00  0.540410D+00  0.574686D+01
      6   0.583749D+00  0.227971D+00  0.474861D+01  0.837817D+01  0.827968D+00
                71            72            73            74            75 
      1  -0.469838D+01 -0.187805D+02 -0.124063D+02 -0.163972D+02 -0.388012D+01
      2   0.902463D+00 -0.155855D+02  0.106568D+02  0.100453D+02  0.577586D+01
      3   0.379592D+01  0.343660D+02  0.174955D+01  0.635185D+01 -0.189573D+01
      4   0.759922D+00  0.155192D+00 -0.177507D+02 -0.105234D+01 -0.161161D+02
      5   0.109450D+01  0.513216D+01 -0.181208D+01 -0.178069D+02 -0.821666D+01
      6   0.759039D+01  0.167018D+02 -0.537106D+01  0.360417D+01  0.327530D+00
                76            77            78            79            80 
      1  -0.227843D+02 -0.579887D+00 -0.205372D+02 -0.421765D+01 -0.190028D+02
      2   0.144868D+02  0.634989D+00  0.107283D+02  0.666258D+01  0.863829D+01
      3   0.829749D+01 -0.551026D-01  0.980887D+01 -0.244493D+01  0.103645D+02
      4  -0.396598D+01  0.448856D+01 -0.120480D+01 -0.191468D+02  0.891587D+00
      5  -0.221728D+02 -0.398883D+01  0.137777D+02 -0.127966D+02  0.157403D+02
      6   0.346100D+01  0.198237D+01 -0.916952D+01  0.382970D+01 -0.985873D+01
                81            82            83            84            85 
      1  -0.278199D+01  0.368441D+01 -0.198416D+02  0.442703D+01 -0.195802D+02
      2  -0.174939D+01 -0.104340D+02  0.233032D+01 -0.115394D+02 -0.331731D+00
      3   0.453139D+01  0.674958D+01  0.175113D+02  0.711240D+01  0.199120D+02
      4   0.164573D+02 -0.132447D+02 -0.143470D+02 -0.513381D+01 -0.143071D+02
      5   0.361082D+01  0.653687D+00  0.840889D+00 -0.489714D+01 -0.199842D+01
      6   0.209980D-01  0.769061D+01 -0.734297D+01  0.640687D+01 -0.705884D+01
                86            87            88            89            90 
      1  -0.212984D+01 -0.297998D+01  0.139833D+01 -0.417348D+01 -0.186209D+01
      2  -0.402517D+01  0.104682D+02 -0.116560D+02  0.765187D+01  0.145437D+02
      3   0.615501D+01 -0.748818D+01  0.102576D+02 -0.347840D+01 -0.126816D+02
      4  -0.493575D+01 -0.731580D+01 -0.896795D+01 -0.100228D+02  0.925308D+01
      5  -0.331410D+01  0.183227D+02 -0.592825D+01  0.155776D+02  0.935975D+01
      6  -0.912125D+00  0.554705D+01  0.708134D+01  0.608627D+01 -0.783181D+01
                91            92            93            94            95 
      1  -0.457989D+00 -0.631045D+00 -0.117893D+00 -0.476858D+00 -0.500488D+01
      2  -0.410901D+01  0.127334D+01 -0.166296D+01  0.257825D+01 -0.123929D+01
      3   0.456700D+01 -0.642300D+00  0.178085D+01 -0.210139D+01  0.624417D+01
      4  -0.227442D+00  0.216959D+01  0.747839D+00  0.161594D+01 -0.579145D-02
      5   0.172241D+01 -0.126318D+01  0.835177D+01 -0.283107D+01  0.243698D+01
      6  -0.830240D+00  0.110701D+01  0.621727D+00  0.286063D+01 -0.311101D+01
                96            97            98            99           100 
      1   0.772256D+01 -0.244987D+01  0.292869D+01 -0.217924D+02  0.227641D+00
      2   0.866080D+01 -0.191004D+01  0.460068D+01 -0.200420D+02  0.476537D+01
      3  -0.163834D+02  0.435991D+01 -0.752937D+01  0.418344D+02 -0.499301D+01
      4   0.207316D+01  0.775122D+00  0.178883D+01 -0.116627D+01  0.895743D+01
      5  -0.432999D+01  0.698868D+01 -0.954607D+00  0.884150D+01  0.501927D+01
      6   0.608148D+01 -0.139243D+00  0.568805D+01  0.133098D+00  0.584162D+01
               101           102           103           104           105 
      1  -0.334483D+01 -0.226129D+01 -0.359486D+01 -0.180619D+02 -0.709032D+01
      2   0.698927D+01  0.122520D+01  0.712083D+01  0.283751D+02  0.728649D+01
      3  -0.364444D+01  0.103609D+01 -0.352597D+01 -0.103132D+02 -0.196168D+00
      4   0.121461D+02  0.440924D+01  0.113731D+02  0.156341D+02  0.519875D+01
      5   0.617983D+01  0.505564D+01  0.530607D+01  0.662502D+01  0.418436D+01
      6   0.766137D+01  0.564106D+01  0.663298D+01  0.216419D+02  0.127584D+02
               106           107           108           109           110 
      1  -0.259277D+01 -0.354768D+01 -0.608981D+01  0.182189D+01 -0.357157D+01
      2   0.361000D+00  0.210308D+01  0.179247D+01  0.100411D+02  0.159907D+02
      3   0.223177D+01  0.144459D+01  0.429735D+01 -0.118630D+02 -0.124191D+02
      4   0.160991D+01  0.238866D+01  0.317207D+01  0.230520D+02  0.216594D+02
      5   0.250747D+01  0.288332D+01  0.343043D+01 -0.199563D+00 -0.169788D+00
      6   0.370994D+01  0.863593D+01  0.611349D+01  0.179194D+01  0.121035D+01
               111           112           113           114           115 
      1   0.191806D-02 -0.162990D+01 -0.605528D+01  0.594742D-02 -0.275606D+00
      2  -0.418552D+00  0.883784D+01  0.165237D+02  0.146367D+00  0.131148D+01
      3   0.416634D+00 -0.720794D+01 -0.104684D+02 -0.152314D+00 -0.103587D+01
      4   0.309372D+00  0.131380D+02  0.135698D+02  0.142155D+00  0.264838D+01
      5   0.210536D+01 -0.192005D+00  0.205505D+00  0.990604D+00  0.295719D+01
      6   0.321434D+01  0.904051D+00  0.118387D+01  0.284140D+01  0.355272D+01
               116           117           118           119           120 
      1  -0.864408D+00 -0.102545D+01 -0.217605D+01 -0.180283D+01  0.410875D+01
      2   0.196774D+01  0.143472D+01  0.128625D+01  0.107598D+01 -0.147797D+01
      3  -0.110334D+01 -0.409272D+00  0.889804D+00  0.726852D+00 -0.263078D+01
      4   0.264278D+01  0.330897D+01  0.132967D+01  0.135832D+01  0.939957D-01
      5   0.210605D+01  0.440894D+00  0.136797D+01  0.794371D+00  0.855258D+00
      6   0.469433D+01  0.230551D+00 -0.149438D+01 -0.111484D+01  0.863482D+00
               121           122           123           124           125 
      1  -0.343615D+01 -0.870819D+01  0.825470D+01  0.622375D+01  0.849732D+01
      2   0.108187D+01  0.118309D+02 -0.577565D+01 -0.320113D+01 -0.579679D+01
      3   0.235428D+01 -0.312275D+01 -0.247905D+01 -0.302262D+01 -0.270053D+01
      4   0.662999D+01 -0.161409D+02  0.930592D+01 -0.286813D+01  0.106448D+02
      5  -0.904132D+00  0.972265D+01 -0.117555D+02  0.581655D+01 -0.115008D+02
      6   0.642610D+00 -0.113654D+02  0.113201D+02 -0.135189D+01  0.117916D+02
               126           127           128           129           130 
      1  -0.831848D+01  0.161415D+02 -0.482909D+01 -0.648737D+01 -0.490382D+01
      2   0.692297D+00 -0.697838D+01 -0.295172D+00  0.186189D+01 -0.123641D+01
      3   0.762618D+01 -0.916313D+01  0.512426D+01  0.462549D+01  0.614024D+01
      4  -0.108050D+02 -0.100500D+02  0.993016D+01  0.811409D+01  0.128547D+02
      5   0.146222D+02 -0.870717D+01  0.699214D+01  0.102060D+02  0.791198D+01
      6  -0.123008D+02  0.403685D+01 -0.254544D+01 -0.294666D+01 -0.377535D+01
               131           132           133           134           135 
      1   0.197027D+01  0.327489D+01 -0.127800D+02  0.450779D+01  0.364092D+01
      2   0.531768D+01  0.110328D+01  0.519098D+01  0.145780D+01 -0.283283D+01
      3  -0.728794D+01 -0.437817D+01  0.758906D+01 -0.596559D+01 -0.808093D+00
      4  -0.160029D+02 -0.873072D+01  0.137904D+02 -0.134574D+02 -0.122408D+02
      5  -0.777560D+01 -0.100600D+02  0.147371D+02 -0.115288D+02 -0.209909D+02
      6   0.583982D+01  0.761093D+01 -0.562074D+01  0.825542D+01  0.982913D+01
               136           137           138           139           140 
      1   0.453990D+02  0.117087D+02  0.112119D+02  0.236669D+02  0.867430D+01
      2  -0.266185D+02 -0.758481D+01 -0.877228D+01 -0.140866D+02 -0.455164D+01
      3  -0.187805D+02 -0.412393D+01 -0.243961D+01 -0.958030D+01 -0.412266D+01
      4   0.850900D+01  0.989529D+01  0.391565D+01  0.116990D+02  0.116958D+02
      5   0.160723D+02  0.597821D+01  0.124760D+02  0.105628D+02  0.541546D+01
      6   0.150607D+01  0.111659D+01  0.170297D+00  0.191937D+01  0.239220D+01
               141           142           143           144           145 
      1   0.666948D+01  0.122961D+02  0.455284D+01  0.762003D+01 -0.899247D+01
      2  -0.554501D+01 -0.990186D+01 -0.365989D+01 -0.692102D+01  0.754337D+01
      3  -0.112446D+01 -0.239419D+01 -0.892946D+00 -0.699012D+00  0.144910D+01
      4   0.409625D+01  0.408547D+01  0.391680D+01  0.135971D+01 -0.664924D+01
      5   0.676769D+01  0.145976D+02  0.272645D+01  0.989945D+01  0.807683D+01
      6   0.312737D+01  0.369321D+00  0.347618D+01  0.933744D+00 -0.681090D+01
               146           147           148           149           150 
      1   0.130505D+02 -0.836690D+01  0.101404D+02 -0.143436D+02  0.785531D+01
      2  -0.108201D+02  0.317680D+01 -0.779850D+01  0.164495D+02 -0.554025D+01
      3  -0.223042D+01  0.519010D+01 -0.234192D+01 -0.210589D+01 -0.231506D+01
      4   0.410796D+01 -0.566301D+00  0.618915D+01  0.740832D-01  0.566151D+00
      5  -0.318496D+01  0.193722D+01 -0.379194D+01  0.214047D+01 -0.184950D+01
      6   0.102615D+02 -0.878730D+01  0.632723D+01 -0.128594D+02  0.839924D+01
               151           152           153           154           155 
      1  -0.472855D+01  0.687030D+01 -0.748448D+01  0.202114D+02  0.942332D+01
      2   0.242397D+01 -0.353765D+01  0.180045D-01 -0.123556D+01  0.526202D+01
      3   0.230459D+01 -0.333265D+01  0.746648D+01 -0.189758D+02 -0.146853D+02
      4  -0.779760D+00  0.128582D+01 -0.177245D+01  0.248915D+02  0.213506D+02
      5   0.368366D+01 -0.208539D+01 -0.110342D+00 -0.725893D+01 -0.492582D+01
      6  -0.536298D+01  0.750035D+01 -0.681665D+01 -0.414346D+01 -0.373781D+01
               156           157           158           159           160 
      1   0.173507D+01  0.871962D+01  0.177914D+01  0.149142D+01  0.534404D+01
      2   0.242381D+01  0.536575D+01  0.138414D+02  0.406056D+00  0.128271D+01
      3  -0.415888D+01 -0.140854D+02 -0.156205D+02 -0.189748D+01 -0.662675D+01
      4   0.449004D+00  0.200884D+02  0.225606D+02  0.946496D+00  0.641665D+01
      5   0.626346D+01 -0.469331D+01 -0.354268D+01  0.189144D+01  0.360669D+01
      6   0.349334D+01 -0.304236D+01 -0.589217D+01  0.385571D+01  0.201848D+01
               161           162           163           164           165 
      1   0.161555D+01  0.240418D+01  0.425955D+01  0.280930D+00 -0.347499D+01
      2   0.286315D+01 -0.574430D+00 -0.666044D+01  0.248454D+01  0.934155D+01
      3  -0.447870D+01 -0.182975D+01  0.240088D+01 -0.276547D+01 -0.586655D+01
      4   0.667706D+01  0.347290D+01  0.132764D+01  0.413284D+01  0.319540D-01
      5   0.983666D+00  0.110129D+01 -0.104279D+02  0.219190D+01  0.133288D+02
      6   0.220846D+01  0.253926D+01 -0.899946D+00 -0.103239D+01  0.591324D+00
               166           167           168           169           170 
      1  -0.140709D+01 -0.343264D+00 -0.158228D+01 -0.290108D+01  0.503413D+00
      2   0.494164D+01 -0.366646D+01 -0.967945D+01  0.106312D+02 -0.654336D+01
      3  -0.353455D+01  0.400972D+01  0.112617D+02 -0.773012D+01  0.603994D+01
      4   0.317439D+01 -0.398860D+01 -0.255840D+01 -0.502963D+00 -0.341131D+01
      5   0.686468D+01 -0.439855D+01 -0.114671D+02  0.146228D+02 -0.502682D+01
      6  -0.911863D+00  0.506768D+01  0.372258D+01  0.826814D+00  0.534729D+01
               171 
      1  -0.902786D+01
      2  -0.236350D+02
      3   0.326628D+02
      4  -0.164668D+01
      5  -0.265441D+02
      6  -0.364719D+01
 Leave Link  716 at Fri Jul 16 13:28:54 2021, MaxMem=  5637144576 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) frequency  1    0.085645:
                 1             2             3 
      1   0.923880D+02  0.217764D+01  0.423206D+01
      2   0.217764D+01  0.785867D+02  0.112433D+01
      3   0.423206D+01  0.112433D+01  0.756141D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.085645:
                 1             2             3 
      1   0.380462D+01  0.100282D+02  0.448694D+01
      2   0.432177D+01  0.715498D+01 -0.261637D+02
      3  -0.105525D+02  0.280335D+02 -0.854872D+01
 Property number 4 -- D-Q polarizability frequency  1    0.085645:
                 1             2             3 
      1  -0.320872D+02  0.391801D+01  0.152661D+02
      2   0.192131D+02  0.206499D+01 -0.254271D+02
      3   0.128741D+02 -0.598300D+01  0.101609D+02
      4  -0.784889D+01 -0.584131D+02  0.752080D+01
      5   0.268591D+02  0.933451D+01 -0.647334D+02
      6  -0.292054D+01  0.768882D-01 -0.144083D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.085645
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.379955D+01 -0.199914D+01 -0.118852D+01 -0.125319D+01  0.516961D+00
      2  -0.199914D+01  0.293375D+00  0.544674D+00  0.516961D+00 -0.389009D+01
      3  -0.118852D+01  0.544674D+00 -0.459055D+00  0.400534D-01 -0.126563D+01
                 6             7             8             9            10 
      1   0.400534D-01 -0.642015D+00 -0.364981D+00  0.233963D+00 -0.779870D+01
      2  -0.126563D+01 -0.364981D+00 -0.182511D+01 -0.152102D+01 -0.155997D+01
      3  -0.839235D+00  0.233963D+00 -0.152102D+01 -0.291066D+01 -0.357158D+01
                11            12            13            14            15 
      1  -0.155997D+01 -0.357158D+01 -0.124468D+01  0.660380D+00  0.102588D+01
      2  -0.152899D+01  0.723066D+00  0.660380D+00  0.275309D+00  0.440613D+00
      3   0.723066D+00 -0.616373D+00  0.102588D+01  0.440613D+00  0.674652D+00
                16            17            18            19            20 
      1  -0.225294D+01  0.942516D+00  0.236849D+00  0.176941D+02  0.558601D+00
      2   0.942516D+00  0.533917D+00  0.887209D+00  0.558601D+00  0.355819D+01
      3   0.236849D+00  0.887209D+00  0.152712D+01  0.415504D+01  0.220774D+00
                21            22            23            24            25 
      1   0.415504D+01  0.717236D-01  0.315233D+01 -0.377310D+00  0.296942D+01
      2   0.220774D+00  0.315233D+01  0.962156D+00  0.935412D+00 -0.151449D+00
      3   0.318397D+01 -0.377310D+00  0.935412D+00  0.912080D-02  0.406133D+01
                26            27            28            29            30 
      1  -0.151449D+00  0.406133D+01  0.133604D+01  0.337918D+01  0.134838D+01
      2   0.864454D+00  0.356580D-01  0.337918D+01 -0.328947D+00 -0.167103D+00
      3   0.356580D-01  0.288224D+01  0.134838D+01 -0.167103D+00  0.231210D+00
                31            32            33            34            35 
      1   0.225974D+01 -0.307731D+00  0.231317D+00  0.144533D+01 -0.314885D+00
      2  -0.307731D+00 -0.247674D+01  0.135147D+01 -0.314885D+00  0.267228D+01
      3   0.231317D+00  0.135147D+01 -0.735653D+00  0.641433D-01 -0.200758D+01
                36            37            38            39            40 
      1   0.641433D-01 -0.163960D+01 -0.331589D+01  0.107975D+01 -0.292925D+01
      2  -0.200758D+01 -0.331589D+01 -0.726049D+00 -0.255250D+01 -0.253766D+00
      3  -0.637558D+01  0.107975D+01 -0.255250D+01 -0.137143D+01 -0.253083D+01
                41            42            43            44            45 
      1  -0.253766D+00 -0.253083D+01  0.114480D+01 -0.286459D+01 -0.105362D+01
      2   0.240493D+00 -0.896575D+00 -0.286459D+01 -0.195650D+01  0.382669D+01
      3  -0.896575D+00  0.473465D+01 -0.105362D+01  0.382669D+01  0.691393D+00
                46            47            48            49            50 
      1  -0.184508D+01  0.137064D+01 -0.922478D+00  0.391061D+00  0.234476D+01
      2   0.137064D+01  0.251867D+01  0.757967D+00  0.234476D+01  0.280100D+01
      3  -0.922478D+00  0.757967D+00  0.264398D+01  0.956062D+00  0.169184D+01
                51            52            53            54            55 
      1   0.956062D+00 -0.114263D+01  0.119861D+01  0.165225D+01 -0.440535D+01
      2   0.169184D+01  0.119861D+01  0.695976D+00 -0.313752D+01 -0.221704D+01
      3  -0.455097D+01  0.165225D+01 -0.313752D+01  0.262006D+01 -0.100937D+01
                56            57            58            59            60 
      1  -0.221704D+01 -0.100937D+01 -0.855208D+00 -0.115111D+01 -0.191394D+00
      2  -0.331791D+01 -0.628168D-01 -0.115111D+01  0.424998D+01 -0.139318D+01
      3  -0.628168D-01 -0.787557D+00 -0.191394D+00 -0.139318D+01 -0.154041D+00
                61            62            63            64            65 
      1  -0.190590D+01 -0.373371D+00 -0.120138D+00 -0.168331D+00 -0.953345D-01
      2  -0.373371D+00 -0.323959D+01  0.182096D+01 -0.953345D-01 -0.341724D-01
      3  -0.120138D+00  0.182096D+01 -0.830145D+00  0.114752D+01  0.489637D-01
                66            67            68            69            70 
      1   0.114752D+01  0.295632D-01  0.121483D+00  0.472118D-01  0.130812D+01
      2   0.489637D-01  0.121483D+00  0.134321D+01  0.114717D+01  0.387037D+00
      3   0.678275D-01  0.472118D-01  0.114717D+01  0.992934D+00  0.164428D+00
                71            72            73            74            75 
      1   0.387037D+00  0.164428D+00  0.180507D+01  0.325423D+01 -0.106910D+00
      2   0.176497D+01  0.129376D+01  0.325423D+01  0.132402D+00  0.338827D+01
      3   0.129376D+01  0.844774D+01 -0.106910D+00  0.338827D+01  0.108788D+01
                76            77            78            79            80 
      1   0.398868D+01  0.967201D+00  0.342151D+01 -0.245903D-01  0.324233D+01
      2   0.967201D+00 -0.147906D+01  0.134175D+01  0.324233D+01  0.118649D+01
      3   0.342151D+01  0.134175D+01 -0.367664D+01  0.202102D+01 -0.390041D+01
                81            82            83            84            85 
      1   0.202102D+01  0.434580D+00  0.447150D+01 -0.907204D+00  0.412112D+01
      2  -0.390041D+01  0.447150D+01  0.199106D+00  0.303366D+01  0.391832D+00
      3  -0.137855D+00 -0.907204D+00  0.303366D+01  0.478180D+00  0.315029D+01
                86            87            88            89            90 
      1   0.391832D+00  0.315029D+01 -0.405157D+00  0.340660D+01  0.982965D+00
      2   0.152594D+01  0.304241D+00  0.340660D+01  0.149002D+01 -0.315836D+01
      3   0.304241D+00 -0.423226D+01  0.982965D+00 -0.315836D+01 -0.235298D+01
                91            92            93            94            95 
      1  -0.500858D-01  0.417271D+00 -0.117453D+01  0.121842D+01 -0.746978D+00
      2   0.417271D+00 -0.287170D+00  0.656001D-01 -0.746978D+00  0.931518D+00
      3  -0.117453D+01  0.656001D-01 -0.756218D+00  0.195546D+00 -0.182891D+01
                96            97            98            99           100 
      1   0.195546D+00 -0.169574D+01  0.704765D-01 -0.102098D+01 -0.189255D+01
      2  -0.182891D+01  0.704765D-01 -0.128741D+01  0.153509D+01 -0.205183D+01
      3   0.361634D+01 -0.102098D+01  0.153509D+01 -0.823810D+01 -0.631789D+00
               101           102           103           104           105 
      1  -0.205183D+01 -0.631789D+00 -0.222884D+01 -0.229434D+01 -0.818385D+00
      2  -0.244199D+01 -0.990982D+00 -0.229434D+01 -0.699679D+01 -0.241667D+01
      3  -0.990982D+00 -0.117812D+01 -0.818385D+00 -0.241667D+01 -0.165139D+01
               106           107           108           109           110 
      1  -0.216276D+00 -0.476452D+00 -0.948022D+00  0.493097D+01  0.357137D+01
      2  -0.476452D+00 -0.105070D+01 -0.106829D+01  0.357137D+01  0.481211D+01
      3  -0.948022D+00 -0.106829D+01 -0.167342D+01 -0.245415D-01 -0.188971D+00
               111           112           113           114           115 
      1  -0.245415D-01  0.263082D+01  0.226813D+01 -0.119804D-01  0.533795D+00
      2  -0.188971D+00  0.226813D+01  0.401178D+01 -0.666131D-01  0.445971D+00
      3   0.913073D+00 -0.119804D-01 -0.666131D-01  0.631777D+00  0.612125D+00
               116           117           118           119           120 
      1   0.445971D+00  0.612125D+00  0.643373D+00  0.257658D+00 -0.519340D+00
      2   0.654482D+00  0.748155D+00  0.257658D+00  0.535857D+00 -0.588599D+00
      3   0.748155D+00 -0.110214D+00 -0.519340D+00 -0.588599D+00  0.514055D+00
               121           122           123           124           125 
      1   0.929235D+00 -0.524096D+00 -0.220498D-01 -0.133547D+01  0.133685D+00
      2  -0.524096D+00  0.418298D+01 -0.248605D+01  0.133685D+00 -0.285512D+01
      3  -0.220498D-01 -0.248605D+01  0.275022D+01 -0.573237D+00  0.287101D+01
               126           127           128           129           130 
      1  -0.573237D+00 -0.299156D+01  0.118483D+01  0.140798D+01  0.138826D+01
      2   0.287101D+01  0.118483D+01 -0.121887D+01 -0.102910D+01 -0.174960D+01
      3  -0.382021D+01  0.140798D+01 -0.102910D+01 -0.133287D+01 -0.126973D+01
               131           132           133           134           135 
      1  -0.174960D+01 -0.126973D+01  0.306867D+01 -0.191273D+01 -0.214154D+01
      2   0.281475D+01  0.134663D+01 -0.191273D+01  0.225734D+01  0.209500D+01
      3   0.134663D+01  0.185952D+01 -0.214154D+01  0.209500D+01  0.371021D+01
               136           137           138           139           140 
      1  -0.700291D+01 -0.179224D+01 -0.182652D+01 -0.420679D+01 -0.180801D+01
      2  -0.179224D+01 -0.148507D+01 -0.806562D+00 -0.180801D+01 -0.189279D+01
      3  -0.182652D+01 -0.806562D+00 -0.154385D+01 -0.141055D+01 -0.808776D+00
               141           142           143           144           145 
      1  -0.141055D+01 -0.228533D+01 -0.843843D+00 -0.191811D+01  0.348880D+01
      2  -0.808776D+00 -0.843843D+00 -0.781360D+00 -0.227620D+00 -0.216577D+01
      3  -0.874292D+00 -0.191811D+01 -0.227620D+00 -0.144437D+01  0.100348D+01
               146           147           148           149           150 
      1  -0.216577D+01  0.100348D+01 -0.209337D+01  0.160771D+01 -0.952420D+00
      2   0.279033D+01 -0.169545D+01  0.160771D+01 -0.371670D+01  0.149334D+01
      3  -0.169545D+01  0.189097D+01 -0.952420D+00  0.149334D+01 -0.988045D+00
               151           152           153           154           155 
      1   0.834150D+00 -0.886482D+00  0.842687D+00 -0.481623D+01 -0.325746D+01
      2  -0.886482D+00  0.990668D+00 -0.905164D+00 -0.325746D+01 -0.295575D+01
      3   0.842687D+00 -0.905164D+00  0.172455D+01  0.767731D-01 -0.162510D+00
               156           157           158           159           160 
      1   0.767731D-01 -0.305029D+01 -0.268958D+01 -0.268998D+00 -0.127426D+01
      2  -0.162510D+00 -0.268958D+01 -0.414799D+01  0.153824D-01 -0.107567D+01
      3  -0.119920D+01 -0.268998D+00  0.153824D-01 -0.526572D+00 -0.785364D+00
               161           162           163           164           165 
      1  -0.107567D+01 -0.785364D+00 -0.152209D+01 -0.106115D-01  0.166385D+01
      2  -0.138107D+01 -0.308545D+00 -0.106115D-01 -0.515112D+00 -0.538380D+00
      3  -0.308545D+00 -0.455831D+00  0.166385D+01 -0.538380D+00 -0.176647D+01
               166           167           168           169           170 
      1   0.832993D+00 -0.505587D+00 -0.121421D+01  0.187603D+01 -0.562758D+00
      2  -0.505587D+00  0.126105D+01  0.109456D+01 -0.562758D+00  0.126625D+01
      3  -0.121421D+01  0.109456D+01  0.295989D+01 -0.231076D+01  0.112098D+01
               171 
      1  -0.231076D+01
      2   0.112098D+01
      3   0.674607D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1  -0.549469D+00 -0.488552D+00  0.761204D+00 -0.467935D+01  0.328124D+01
      2   0.680448D+01 -0.157663D+01  0.643721D+01 -0.495247D+01  0.727960D-01
      3  -0.646116D+01 -0.407680D+01  0.117185D+01  0.796653D+01  0.341527D+01
                 6             7             8             9            10 
      1  -0.378898D+01  0.247905D+01  0.160905D+00 -0.393984D+01 -0.277942D+01
      2  -0.758136D+00 -0.557022D+01 -0.369487D+01 -0.270489D+01  0.489137D+00
      3   0.266007D+01  0.401437D+01 -0.105036D+01  0.168106D+01  0.524362D+01
                11            12            13            14            15 
      1  -0.348241D+01 -0.775355D+00  0.168918D+01 -0.105476D+02 -0.259029D+01
      2   0.289803D+01 -0.959261D+01  0.852816D+01 -0.140331D+01 -0.543270D+00
      3   0.111582D+02 -0.240167D+01  0.727093D+01 -0.575539D+01 -0.413080D+00
                16            17            18            19            20 
      1  -0.230227D+01  0.710290D+01  0.774870D+01  0.156021D+01  0.518960D+01
      2  -0.698080D+01  0.210658D+01 -0.360983D+01  0.246241D+01  0.202447D+01
      3  -0.800096D+01  0.508841D+01  0.290349D+00 -0.664097D+01 -0.192504D+02
                21            22            23            24            25 
      1   0.411514D-01 -0.335993D+00  0.332195D+01 -0.192610D+01  0.236835D+01
      2   0.172407D+02 -0.794283D+00  0.277413D+01  0.170990D+00  0.370384D+01
      3  -0.213836D+01 -0.355265D+01 -0.126511D+01 -0.131637D+01  0.129032D+01
                26            27            28            29            30 
      1   0.205211D+01 -0.100914D+01  0.250676D+01 -0.191157D+01  0.192742D+01
      2   0.457489D-01  0.731284D+01  0.204481D+01 -0.419938D+01  0.528767D+00
      3  -0.452056D+01 -0.269364D+01 -0.110608D+01 -0.180065D+01  0.152743D+01
                31            32            33            34            35 
      1  -0.277483D+01  0.228582D+00  0.204101D+01  0.782486D+00  0.448038D+01
      2  -0.443021D+01  0.174591D+01 -0.186403D+01 -0.535214D+01  0.213822D+00
      3   0.377078D+01  0.733056D+01 -0.293777D+00  0.342540D+01 -0.144802D+01
                36            37            38            39            40 
      1   0.675438D+00 -0.355278D+00  0.127018D+00 -0.787409D+00  0.972249D+00
      2  -0.258492D+01 -0.115975D+01  0.533988D+01  0.715212D+01  0.508473D+01
      3   0.970556D-01 -0.516462D+01 -0.490438D+01 -0.424459D+01  0.434359D+01
                41            42            43            44            45 
      1   0.886507D+00 -0.305465D+01  0.219991D+00  0.523181D+01 -0.110801D+01
      2   0.866890D+00 -0.402181D+01 -0.286944D+01 -0.354794D+01 -0.212113D+01
      3  -0.110673D+01 -0.374841D+00 -0.316016D+01 -0.233326D+00  0.542298D+01
                46            47            48            49            50 
      1  -0.152713D+01 -0.329871D+01  0.423480D+00 -0.383247D+01 -0.550630D+01
      2  -0.570798D+01  0.917502D+00 -0.316555D+01  0.338134D+00  0.234233D+01
      3   0.798061D+01  0.187380D+01  0.259481D+01  0.499102D+01 -0.107813D-01
                51            52            53            54            55 
      1  -0.114880D+02 -0.100967D+01 -0.301181D+01  0.962714D+01  0.287356D+01
      2   0.506840D+01 -0.575260D+01  0.268549D+01  0.144446D+01 -0.240388D+01
      3   0.180022D+01 -0.175386D+00 -0.605659D+00 -0.549998D+01 -0.130513D+02
                56            57            58            59            60 
      1   0.106677D+01  0.112691D+01  0.227376D+01  0.512035D+01 -0.680898D+01
      2  -0.263287D+01  0.154937D+01 -0.793760D+00 -0.238142D+01  0.448000D+00
      3  -0.709645D+01 -0.107230D+01  0.153828D+01 -0.592792D+01  0.320637D+00
                61            62            63            64            65 
      1   0.100852D+01  0.954771D+00  0.439211D+01 -0.734097D+00  0.157801D+00
      2  -0.299655D+01 -0.345126D+00 -0.119131D+01  0.810734D+00  0.969438D+00
      3  -0.447429D+01  0.195839D+01 -0.137209D+01 -0.164406D+00 -0.104311D+01
                66            67            68            69            70 
      1   0.158838D+00  0.799303D-01  0.280003D+00 -0.342083D+00  0.978078D+00
      2   0.469733D+00 -0.498855D-01  0.255699D+00  0.134616D+00 -0.416869D+01
      3   0.121192D+00  0.922113D+00 -0.270092D+00 -0.352971D+00  0.172875D+01
                71            72            73            74            75 
      1   0.326281D+01 -0.510349D+01 -0.765364D+00 -0.299138D+01 -0.256709D+01
      2  -0.656350D+00  0.291805D+01  0.158409D+01 -0.784681D+01 -0.185175D+01
      3  -0.391199D+00 -0.414973D+00  0.110588D+02  0.151582D+01  0.882078D+01
                76            77            78            79            80 
      1  -0.315531D+01 -0.279970D+00  0.140336D+01 -0.414908D+01  0.514889D+01
      2  -0.811891D+01 -0.314445D+01  0.105722D+02 -0.939240D+01  0.118293D+02
      3   0.965653D+01 -0.376769D+01  0.647613D+01  0.890843D+01  0.586278D+01
                81            82            83            84            85 
      1   0.199668D+01  0.526684D+01  0.440114D+01  0.579011D+01  0.535563D+01
      2   0.777116D+00  0.426418D+00 -0.127789D+02  0.305661D+01 -0.116069D+02
      3  -0.824571D+01  0.577954D+01 -0.870146D+01  0.701635D+01 -0.273663D+01
                86            87            88            89            90 
      1   0.402196D+01 -0.743843D+01  0.618127D+01 -0.958378D+00 -0.966307D+01
      2  -0.103587D+01  0.887915D+00 -0.314220D+01 -0.136464D+00  0.343552D+01
      3   0.252167D+01 -0.392667D+01  0.556120D+01 -0.321769D+01 -0.594754D+01
                91            92            93            94            95 
      1  -0.190543D+01  0.725932D+00 -0.578999D+00  0.244066D+01 -0.460207D+01
      2  -0.614319D-01  0.108654D+01 -0.621774D+00  0.324980D+01 -0.703984D+00
      3   0.175446D+00 -0.168785D+01  0.563285D+00 -0.861393D+00  0.183935D+01
                96            97            98            99           100 
      1   0.560681D+01 -0.157564D+01  0.618501D+01 -0.101401D+02  0.243525D+01
      2  -0.189247D+01 -0.472526D+01 -0.827223D+00  0.219939D+01 -0.268998D+01
      3  -0.162222D+01  0.128927D+01 -0.971534D+00  0.315424D+01  0.185255D+01
               101           102           103           104           105 
      1   0.270139D+01 -0.577692D+00  0.278784D+01  0.787844D+01 -0.948459D+00
      2  -0.210543D+01  0.137615D+01 -0.399570D+01 -0.239163D+01  0.171859D+00
      3  -0.349012D+00 -0.196434D+00  0.421148D+01 -0.189937D+01 -0.392409D+00
               106           107           108           109           110 
      1  -0.512549D+00  0.988794D+00 -0.391202D+00 -0.156760D+01 -0.585746D+00
      2  -0.689795D+00 -0.505024D+00 -0.774110D+00  0.178747D+01  0.189737D+01
      3   0.618594D+00  0.243289D+00  0.126149D+01  0.121079D+02  0.367021D+01
               111           112           113           114           115 
      1  -0.236618D+01 -0.103069D+01 -0.271446D+00 -0.175316D+01 -0.130586D+01
      2   0.180471D+01  0.100298D+01  0.125492D+01  0.912236D+00 -0.202611D-01
      3   0.299107D+00  0.515931D+01  0.404789D+01  0.643608D-02  0.142993D+01
               116           117           118           119           120 
      1  -0.477360D+00  0.193478D+00  0.388197D-02 -0.349482D+00 -0.263512D+00
      2   0.828344D+00  0.441909D+00  0.247027D+01  0.153136D+01 -0.100996D+01
      3   0.978458D-01  0.789863D+00  0.198985D+01  0.136837D+01 -0.171854D+01
               121           122           123           124           125 
      1  -0.245876D-01 -0.748191D+00 -0.304158D+01  0.228359D+00  0.578867D+00
      2   0.187678D+01  0.594562D+01 -0.709426D+01 -0.174543D+01 -0.677256D+01
      3   0.219940D+01  0.100818D+02 -0.638788D+01 -0.235413D+01 -0.714522D+01
               126           127           128           129           130 
      1   0.291768D+01 -0.173785D+01  0.105601D+01  0.215898D+01  0.170999D+01
      2   0.875984D+01 -0.406075D+01  0.327135D+01  0.528253D+01  0.304036D+01
      3   0.654008D+01  0.468050D+00 -0.342620D+01 -0.165379D+01 -0.173227D+01
               131           132           133           134           135 
      1  -0.145164D+01 -0.369973D+01  0.214908D+01 -0.617704D+00 -0.536371D+01
      2  -0.407223D+01 -0.601709D+01  0.406425D+01 -0.571862D+01 -0.109950D+02
      3   0.605591D+01  0.241762D+01 -0.160296D+01  0.520275D+01  0.394993D+01
               136           137           138           139           140 
      1   0.204757D+01  0.194058D+01  0.950293D+00  0.131575D+01  0.210943D+01
      2   0.182418D+01  0.136549D+01  0.523732D+01  0.170208D+01  0.139269D+01
      3  -0.906842D+01 -0.749299D+01 -0.365952D+01 -0.554110D+01 -0.757451D+01
               141           142           143           144           145 
      1  -0.417986D+00  0.145286D+01  0.156296D+01  0.582479D+00 -0.196882D+01
      2   0.283040D+01  0.247914D+01  0.353150D+00  0.324792D+01 -0.844312D+01
      3  -0.284615D+01 -0.373964D+01 -0.338911D+01 -0.193692D+01 -0.967858D+01
               146           147           148           149           150 
      1   0.242090D+01  0.115194D+01  0.126115D+01 -0.343176D+01 -0.845457D+00
      2   0.519153D+01 -0.198961D+01  0.518738D+01 -0.433230D+01  0.208236D+01
      3   0.503849D+01 -0.300315D+01  0.708361D+01 -0.618014D+01  0.310846D+01
               151           152           153           154           155 
      1  -0.889441D-02  0.135910D+01  0.114749D+01 -0.465717D+01 -0.433816D+01
      2  -0.344979D+01  0.254939D+01 -0.285723D+01  0.597874D+01  0.449228D+01
      3  -0.276992D+01  0.220740D+01 -0.234030D+01  0.233489D+01 -0.224245D+01
               156           157           158           159           160 
      1  -0.345142D+01 -0.423619D+01 -0.554392D+01 -0.251567D+01 -0.219275D+01
      2   0.404941D+01  0.488914D+01  0.382838D+01  0.223180D+01  0.176736D+01
      3  -0.310259D-02  0.195777D+01 -0.341593D+01  0.391288D+00  0.642235D+00
               161           162           163           164           165 
      1  -0.901403D+00 -0.173799D+01  0.185356D+01 -0.234114D+01 -0.312267D+01
      2   0.153433D+01  0.225831D+01 -0.417901D-01  0.717586D+00  0.185380D+01
      3  -0.115939D+01  0.554246D+00  0.125549D+01 -0.184594D+01 -0.258645D+01
               166           167           168           169           170 
      1  -0.193078D+01  0.469157D+01  0.380119D+01 -0.370251D+01  0.619015D+01
      2  -0.157484D+00 -0.101418D+01 -0.331967D+01 -0.135246D+01 -0.103177D+01
      3  -0.453846D+00  0.297100D+01  0.286070D+01 -0.263105D+01  0.347121D+01
               171 
      1   0.973849D+01
      2  -0.807211D+01
      3   0.470985D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.085645:
                 1             2             3             4             5 
      1   0.778949D+01 -0.193758D+01 -0.370252D+01  0.300043D+01 -0.103160D+02
      2  -0.399726D+01 -0.215397D+00 -0.243881D+00 -0.282482D+01  0.160031D+02
      3  -0.379223D+01  0.215297D+01  0.394640D+01 -0.175613D+00 -0.568713D+01
      4  -0.608643D+01  0.142710D+02  0.429174D+01  0.689098D+01 -0.730579D+01
      5  -0.627673D+01  0.495164D+01  0.133088D+02  0.335012D+01 -0.497887D+01
      6   0.351851D+01  0.199219D+00 -0.110243D+01 -0.149204D+01  0.832571D+01
                 6             7             8             9            10 
      1  -0.548622D+01  0.226206D+01 -0.477967D+01 -0.101872D+02 -0.524911D+02
      2   0.228102D+01  0.621442D+00  0.174774D+01 -0.270943D+01  0.309213D+02
      3   0.320521D+01 -0.288350D+01  0.303192D+01  0.128966D+02  0.215698D+02
      4  -0.276122D+01  0.327232D+01  0.280631D+01 -0.395599D+01 -0.390702D+01
      5   0.502666D+00  0.676613D+01 -0.427584D+01 -0.419820D+01 -0.190554D+02
      6   0.807653D+01 -0.117471D+01  0.964033D+01  0.900847D+01  0.300363D+01
                11            12            13            14            15 
      1   0.184320D+01 -0.892544D+01 -0.666001D+01  0.134995D+01  0.845283D+01
      2  -0.756429D+01  0.843264D+01  0.208622D+01 -0.435564D+00 -0.187410D+01
      3   0.572109D+01  0.492803D+00  0.457379D+01 -0.914381D+00 -0.657873D+01
      4  -0.155161D+02  0.968686D+00  0.497732D+01 -0.308959D+01  0.125658D+01
      5   0.818398D+00 -0.186045D+02 -0.193355D+01  0.530853D+00 -0.125266D+01
      6  -0.510025D+01  0.106262D+01 -0.403784D+00 -0.560766D+01  0.526363D+00
                16            17            18            19            20 
      1  -0.163434D+02  0.870389D+01 -0.135433D+00  0.103036D+03  0.695695D+00
      2   0.823626D+01 -0.816772D+01  0.309416D+00 -0.566553D+02  0.409899D+01
      3   0.810709D+01 -0.536173D+00 -0.173983D+00 -0.463807D+02 -0.479469D+01
      4  -0.161398D+01 -0.724808D+01  0.170446D+01 -0.242249D-01  0.252051D+02
      5  -0.958505D+00  0.353791D+01 -0.636364D+01  0.243073D+02 -0.727226D+00
      6   0.200247D+01 -0.215953D+01 -0.549295D+01 -0.538827D+01  0.269169D+01
                21            22            23            24            25 
      1   0.158364D+02  0.375540D+01  0.922143D+01 -0.173805D+01  0.133644D+02
      2  -0.122345D+02 -0.306645D+01  0.934953D-01  0.764548D+00 -0.107034D+02
      3  -0.360190D+01 -0.688945D+00 -0.931492D+01  0.973498D+00 -0.266102D+01
      4  -0.854730D+00  0.213072D+02  0.157668D+01  0.548208D+01 -0.131953D+01
      5   0.287544D+02 -0.120122D+01  0.433607D+01  0.436742D+00  0.274366D+02
      6  -0.243624D+01  0.331560D+01 -0.484843D+00  0.492983D+01 -0.260814D+01
                26            27            28            29            30 
      1  -0.174989D+01  0.123834D+02 -0.642426D+01  0.468174D+01  0.232475D+01
      2   0.150697D+01 -0.136612D+02  0.436851D+01 -0.524570D+01 -0.115479D+01
      3   0.242921D+00  0.127778D+01  0.205575D+01  0.563962D+00 -0.116997D+01
      4   0.594822D+01 -0.121962D+01  0.834637D+00 -0.150363D+00 -0.447465D+00
      5  -0.351308D+00  0.173404D+02  0.242020D+01 -0.700124D-01 -0.537740D+00
      6   0.504813D+01 -0.178476D+01  0.118617D+01 -0.862150D+00 -0.232445D+01
                31            32            33            34            35 
      1  -0.664977D+01  0.100733D+02 -0.678152D+01  0.150881D+00 -0.104987D+02
      2   0.483065D+01 -0.164483D+02  0.481604D+01 -0.991579D+00  0.177283D+02
      3   0.181911D+01  0.637508D+01  0.196548D+01  0.840697D+00 -0.722959D+01
      4  -0.356542D+01 -0.170326D+01  0.161944D+01 -0.811611D+00 -0.894402D+00
      5  -0.116521D+01  0.413784D+00 -0.382465D+01 -0.253335D+01 -0.968152D+00
      6   0.128514D+01  0.188117D+01 -0.370093D+01 -0.855177D-01 -0.109897D+01
                36            37            38            39            40 
      1   0.919814D+01  0.239676D+01  0.839432D+01 -0.483816D+01  0.144199D+02
      2   0.119892D+02 -0.128058D+01 -0.190604D+01  0.360570D+01 -0.435209D+01
      3  -0.211873D+02 -0.111618D+01 -0.648828D+01  0.123246D+01 -0.100678D+02
      4   0.934720D+00  0.124121D+02  0.330802D+00  0.513434D+01 -0.279098D+00
      5  -0.543018D+01 -0.533754D+01  0.583645D+01  0.293068D+01  0.109899D+02
      6  -0.101063D+02 -0.282241D+01  0.502703D+01  0.103221D+01  0.374481D+01
                41            42            43            44            45 
      1   0.234536D+00  0.719430D+01 -0.319753D+01  0.718656D+01  0.336417D+01
      2   0.381185D+01 -0.433073D+01  0.131427D+01 -0.280043D+01 -0.652817D+01
      3  -0.404639D+01 -0.286357D+01  0.188326D+01 -0.438613D+01  0.316400D+01
      4  -0.383899D+00  0.314573D+01  0.864077D+01  0.188028D+01 -0.873166D+01
      5   0.417177D+01 -0.942517D+01  0.449275D+01 -0.933973D+01  0.286806D+01
      6   0.465259D+01 -0.519889D+01 -0.251384D+01 -0.534657D+01  0.328638D+01
                46            47            48            49            50 
      1  -0.378251D+01  0.366958D+01  0.778300D+01  0.210378D+01  0.685439D+01
      2  -0.798243D+00 -0.694262D+01 -0.962513D+00 -0.774351D+01 -0.115230D+02
      3   0.458075D+01  0.327304D+01 -0.682049D+01  0.563973D+01  0.466858D+01
      4  -0.228604D+01 -0.121535D+02 -0.387559D+01 -0.667933D+01 -0.856080D+01
      5   0.404579D+01 -0.579759D+01 -0.757654D+01 -0.469874D+01 -0.705131D+01
      6   0.706624D+00 -0.930317D+01 -0.548436D+01 -0.847829D+01 -0.114988D+02
                51            52            53            54            55 
      1  -0.805119D+01  0.630772D+01 -0.629267D+01  0.689622D+01  0.462436D+01
      2  -0.110425D+02 -0.186570D+01 -0.683952D+01  0.102272D+02 -0.908290D+01
      3   0.190937D+02 -0.444202D+01  0.131322D+02 -0.171234D+02  0.445854D+01
      4  -0.518260D+01 -0.150432D+01 -0.260375D+01  0.154818D+01 -0.185283D+02
      5   0.471788D+01 -0.264287D+01  0.164976D+01 -0.644412D+01 -0.143706D+01
      6  -0.246456D+01 -0.203283D+01 -0.174135D+00  0.647637D+01 -0.360723D+01
                56            57            58            59            60 
      1   0.191803D+01 -0.119215D+00  0.352592D+01 -0.211248D+02  0.619954D+01
      2  -0.102483D+02  0.506936D+00 -0.675735D+01  0.306409D+02 -0.252199D+01
      3   0.833026D+01 -0.387722D+00  0.323144D+01 -0.951601D+01 -0.367754D+01
      4  -0.710386D+01 -0.283183D+01 -0.459496D+00 -0.577268D+01 -0.205808D+01
      5  -0.677661D+00  0.331565D+01 -0.114225D+00 -0.141005D+01  0.183232D+01
      6  -0.201563D+01 -0.927107D+00 -0.192680D+01 -0.486014D+01  0.897289D+01
                61            62            63            64            65 
      1  -0.115741D+01  0.949179D+01 -0.843077D+01  0.322567D+00 -0.406748D+00
      2  -0.284669D+00 -0.145723D+02  0.282253D+01 -0.332442D+01 -0.179859D+00
      3   0.144208D+01  0.508051D+01  0.560824D+01  0.300186D+01  0.586607D+00
      4  -0.528020D+01 -0.399331D+01  0.171837D+00 -0.382265D+00  0.235272D+01
      5   0.328747D+01  0.190949D+01 -0.233346D+01  0.105860D+01  0.116364D+01
      6  -0.115121D+01  0.112618D+02 -0.616857D+01  0.208587D+01  0.175722D+00
                66            67            68            69            70 
      1   0.387783D+00  0.338803D+00 -0.588071D+01 -0.362380D+01  0.475245D+00
      2  -0.704835D+00 -0.228856D+00  0.314908D+01  0.114771D+01 -0.342903D+00
      3   0.317052D+00 -0.109947D+00  0.273163D+01  0.247609D+01 -0.132342D+00
      4   0.248427D+01  0.170621D+01  0.467986D+00  0.210975D+00  0.155631D+01
      5   0.655778D+01  0.711112D+00  0.461435D+00  0.540410D+00  0.574686D+01
      6   0.583749D+00  0.227971D+00  0.474861D+01  0.837817D+01  0.827968D+00
                71            72            73            74            75 
      1  -0.469838D+01 -0.187805D+02 -0.124063D+02 -0.163972D+02 -0.388012D+01
      2   0.902463D+00 -0.155855D+02  0.106568D+02  0.100453D+02  0.577586D+01
      3   0.379592D+01  0.343660D+02  0.174955D+01  0.635185D+01 -0.189573D+01
      4   0.759922D+00  0.155192D+00 -0.177507D+02 -0.105234D+01 -0.161161D+02
      5   0.109450D+01  0.513216D+01 -0.181208D+01 -0.178069D+02 -0.821666D+01
      6   0.759039D+01  0.167018D+02 -0.537106D+01  0.360417D+01  0.327530D+00
                76            77            78            79            80 
      1  -0.227843D+02 -0.579887D+00 -0.205372D+02 -0.421765D+01 -0.190028D+02
      2   0.144868D+02  0.634989D+00  0.107283D+02  0.666258D+01  0.863829D+01
      3   0.829749D+01 -0.551026D-01  0.980887D+01 -0.244493D+01  0.103645D+02
      4  -0.396598D+01  0.448856D+01 -0.120480D+01 -0.191468D+02  0.891587D+00
      5  -0.221728D+02 -0.398883D+01  0.137777D+02 -0.127966D+02  0.157403D+02
      6   0.346100D+01  0.198237D+01 -0.916952D+01  0.382970D+01 -0.985873D+01
                81            82            83            84            85 
      1  -0.278199D+01  0.368441D+01 -0.198416D+02  0.442703D+01 -0.195802D+02
      2  -0.174939D+01 -0.104340D+02  0.233032D+01 -0.115394D+02 -0.331731D+00
      3   0.453139D+01  0.674958D+01  0.175113D+02  0.711240D+01  0.199120D+02
      4   0.164573D+02 -0.132447D+02 -0.143470D+02 -0.513381D+01 -0.143071D+02
      5   0.361082D+01  0.653687D+00  0.840889D+00 -0.489714D+01 -0.199842D+01
      6   0.209980D-01  0.769061D+01 -0.734297D+01  0.640687D+01 -0.705884D+01
                86            87            88            89            90 
      1  -0.212984D+01 -0.297998D+01  0.139833D+01 -0.417348D+01 -0.186209D+01
      2  -0.402517D+01  0.104682D+02 -0.116560D+02  0.765187D+01  0.145437D+02
      3   0.615501D+01 -0.748818D+01  0.102576D+02 -0.347840D+01 -0.126816D+02
      4  -0.493575D+01 -0.731580D+01 -0.896795D+01 -0.100228D+02  0.925308D+01
      5  -0.331410D+01  0.183227D+02 -0.592825D+01  0.155776D+02  0.935975D+01
      6  -0.912125D+00  0.554705D+01  0.708134D+01  0.608627D+01 -0.783181D+01
                91            92            93            94            95 
      1  -0.457989D+00 -0.631045D+00 -0.117893D+00 -0.476858D+00 -0.500488D+01
      2  -0.410901D+01  0.127334D+01 -0.166296D+01  0.257825D+01 -0.123929D+01
      3   0.456700D+01 -0.642300D+00  0.178085D+01 -0.210139D+01  0.624417D+01
      4  -0.227442D+00  0.216959D+01  0.747839D+00  0.161594D+01 -0.579145D-02
      5   0.172241D+01 -0.126318D+01  0.835177D+01 -0.283107D+01  0.243698D+01
      6  -0.830240D+00  0.110701D+01  0.621727D+00  0.286063D+01 -0.311101D+01
                96            97            98            99           100 
      1   0.772256D+01 -0.244987D+01  0.292869D+01 -0.217924D+02  0.227641D+00
      2   0.866080D+01 -0.191004D+01  0.460068D+01 -0.200420D+02  0.476537D+01
      3  -0.163834D+02  0.435991D+01 -0.752937D+01  0.418344D+02 -0.499301D+01
      4   0.207316D+01  0.775122D+00  0.178883D+01 -0.116627D+01  0.895743D+01
      5  -0.432999D+01  0.698868D+01 -0.954607D+00  0.884150D+01  0.501927D+01
      6   0.608148D+01 -0.139243D+00  0.568805D+01  0.133098D+00  0.584162D+01
               101           102           103           104           105 
      1  -0.334483D+01 -0.226129D+01 -0.359486D+01 -0.180619D+02 -0.709032D+01
      2   0.698927D+01  0.122520D+01  0.712083D+01  0.283751D+02  0.728649D+01
      3  -0.364444D+01  0.103609D+01 -0.352597D+01 -0.103132D+02 -0.196168D+00
      4   0.121461D+02  0.440924D+01  0.113731D+02  0.156341D+02  0.519875D+01
      5   0.617983D+01  0.505564D+01  0.530607D+01  0.662502D+01  0.418436D+01
      6   0.766137D+01  0.564106D+01  0.663298D+01  0.216419D+02  0.127584D+02
               106           107           108           109           110 
      1  -0.259277D+01 -0.354768D+01 -0.608981D+01  0.182189D+01 -0.357157D+01
      2   0.361000D+00  0.210308D+01  0.179247D+01  0.100411D+02  0.159907D+02
      3   0.223177D+01  0.144459D+01  0.429735D+01 -0.118630D+02 -0.124191D+02
      4   0.160991D+01  0.238866D+01  0.317207D+01  0.230520D+02  0.216594D+02
      5   0.250747D+01  0.288332D+01  0.343043D+01 -0.199563D+00 -0.169788D+00
      6   0.370994D+01  0.863593D+01  0.611349D+01  0.179194D+01  0.121035D+01
               111           112           113           114           115 
      1   0.191806D-02 -0.162990D+01 -0.605528D+01  0.594742D-02 -0.275606D+00
      2  -0.418552D+00  0.883784D+01  0.165237D+02  0.146367D+00  0.131148D+01
      3   0.416634D+00 -0.720794D+01 -0.104684D+02 -0.152314D+00 -0.103587D+01
      4   0.309372D+00  0.131380D+02  0.135698D+02  0.142155D+00  0.264838D+01
      5   0.210536D+01 -0.192005D+00  0.205505D+00  0.990604D+00  0.295719D+01
      6   0.321434D+01  0.904051D+00  0.118387D+01  0.284140D+01  0.355272D+01
               116           117           118           119           120 
      1  -0.864408D+00 -0.102545D+01 -0.217605D+01 -0.180283D+01  0.410875D+01
      2   0.196774D+01  0.143472D+01  0.128625D+01  0.107598D+01 -0.147797D+01
      3  -0.110334D+01 -0.409272D+00  0.889804D+00  0.726852D+00 -0.263078D+01
      4   0.264278D+01  0.330897D+01  0.132967D+01  0.135832D+01  0.939957D-01
      5   0.210605D+01  0.440894D+00  0.136797D+01  0.794371D+00  0.855258D+00
      6   0.469433D+01  0.230551D+00 -0.149438D+01 -0.111484D+01  0.863482D+00
               121           122           123           124           125 
      1  -0.343615D+01 -0.870819D+01  0.825470D+01  0.622375D+01  0.849732D+01
      2   0.108187D+01  0.118309D+02 -0.577565D+01 -0.320113D+01 -0.579679D+01
      3   0.235428D+01 -0.312275D+01 -0.247905D+01 -0.302262D+01 -0.270053D+01
      4   0.662999D+01 -0.161409D+02  0.930592D+01 -0.286813D+01  0.106448D+02
      5  -0.904132D+00  0.972265D+01 -0.117555D+02  0.581655D+01 -0.115008D+02
      6   0.642610D+00 -0.113654D+02  0.113201D+02 -0.135189D+01  0.117916D+02
               126           127           128           129           130 
      1  -0.831848D+01  0.161415D+02 -0.482909D+01 -0.648737D+01 -0.490382D+01
      2   0.692297D+00 -0.697838D+01 -0.295172D+00  0.186189D+01 -0.123641D+01
      3   0.762618D+01 -0.916313D+01  0.512426D+01  0.462549D+01  0.614024D+01
      4  -0.108050D+02 -0.100500D+02  0.993016D+01  0.811409D+01  0.128547D+02
      5   0.146222D+02 -0.870717D+01  0.699214D+01  0.102060D+02  0.791198D+01
      6  -0.123008D+02  0.403685D+01 -0.254544D+01 -0.294666D+01 -0.377535D+01
               131           132           133           134           135 
      1   0.197027D+01  0.327489D+01 -0.127800D+02  0.450779D+01  0.364092D+01
      2   0.531768D+01  0.110328D+01  0.519098D+01  0.145780D+01 -0.283283D+01
      3  -0.728794D+01 -0.437817D+01  0.758906D+01 -0.596559D+01 -0.808093D+00
      4  -0.160029D+02 -0.873072D+01  0.137904D+02 -0.134574D+02 -0.122408D+02
      5  -0.777560D+01 -0.100600D+02  0.147371D+02 -0.115288D+02 -0.209909D+02
      6   0.583982D+01  0.761093D+01 -0.562074D+01  0.825542D+01  0.982913D+01
               136           137           138           139           140 
      1   0.453990D+02  0.117087D+02  0.112119D+02  0.236669D+02  0.867430D+01
      2  -0.266185D+02 -0.758481D+01 -0.877228D+01 -0.140866D+02 -0.455164D+01
      3  -0.187805D+02 -0.412393D+01 -0.243961D+01 -0.958030D+01 -0.412266D+01
      4   0.850900D+01  0.989529D+01  0.391565D+01  0.116990D+02  0.116958D+02
      5   0.160723D+02  0.597821D+01  0.124760D+02  0.105628D+02  0.541546D+01
      6   0.150607D+01  0.111659D+01  0.170297D+00  0.191937D+01  0.239220D+01
               141           142           143           144           145 
      1   0.666948D+01  0.122961D+02  0.455284D+01  0.762003D+01 -0.899247D+01
      2  -0.554501D+01 -0.990186D+01 -0.365989D+01 -0.692102D+01  0.754337D+01
      3  -0.112446D+01 -0.239419D+01 -0.892946D+00 -0.699012D+00  0.144910D+01
      4   0.409625D+01  0.408547D+01  0.391680D+01  0.135971D+01 -0.664924D+01
      5   0.676769D+01  0.145976D+02  0.272645D+01  0.989945D+01  0.807683D+01
      6   0.312737D+01  0.369321D+00  0.347618D+01  0.933744D+00 -0.681090D+01
               146           147           148           149           150 
      1   0.130505D+02 -0.836690D+01  0.101404D+02 -0.143436D+02  0.785531D+01
      2  -0.108201D+02  0.317680D+01 -0.779850D+01  0.164495D+02 -0.554025D+01
      3  -0.223042D+01  0.519010D+01 -0.234192D+01 -0.210589D+01 -0.231506D+01
      4   0.410796D+01 -0.566301D+00  0.618915D+01  0.740832D-01  0.566151D+00
      5  -0.318496D+01  0.193722D+01 -0.379194D+01  0.214047D+01 -0.184950D+01
      6   0.102615D+02 -0.878730D+01  0.632723D+01 -0.128594D+02  0.839924D+01
               151           152           153           154           155 
      1  -0.472855D+01  0.687030D+01 -0.748448D+01  0.202114D+02  0.942332D+01
      2   0.242397D+01 -0.353765D+01  0.180045D-01 -0.123556D+01  0.526202D+01
      3   0.230459D+01 -0.333265D+01  0.746648D+01 -0.189758D+02 -0.146853D+02
      4  -0.779760D+00  0.128582D+01 -0.177245D+01  0.248915D+02  0.213506D+02
      5   0.368366D+01 -0.208539D+01 -0.110342D+00 -0.725893D+01 -0.492582D+01
      6  -0.536298D+01  0.750035D+01 -0.681665D+01 -0.414346D+01 -0.373781D+01
               156           157           158           159           160 
      1   0.173507D+01  0.871962D+01  0.177914D+01  0.149142D+01  0.534404D+01
      2   0.242381D+01  0.536575D+01  0.138414D+02  0.406056D+00  0.128271D+01
      3  -0.415888D+01 -0.140854D+02 -0.156205D+02 -0.189748D+01 -0.662675D+01
      4   0.449004D+00  0.200884D+02  0.225606D+02  0.946496D+00  0.641665D+01
      5   0.626346D+01 -0.469331D+01 -0.354268D+01  0.189144D+01  0.360669D+01
      6   0.349334D+01 -0.304236D+01 -0.589217D+01  0.385571D+01  0.201848D+01
               161           162           163           164           165 
      1   0.161555D+01  0.240418D+01  0.425955D+01  0.280930D+00 -0.347499D+01
      2   0.286315D+01 -0.574430D+00 -0.666044D+01  0.248454D+01  0.934155D+01
      3  -0.447870D+01 -0.182975D+01  0.240088D+01 -0.276547D+01 -0.586655D+01
      4   0.667706D+01  0.347290D+01  0.132764D+01  0.413284D+01  0.319540D-01
      5   0.983666D+00  0.110129D+01 -0.104279D+02  0.219190D+01  0.133288D+02
      6   0.220846D+01  0.253926D+01 -0.899946D+00 -0.103239D+01  0.591324D+00
               166           167           168           169           170 
      1  -0.140709D+01 -0.343264D+00 -0.158228D+01 -0.290108D+01  0.503413D+00
      2   0.494164D+01 -0.366646D+01 -0.967945D+01  0.106312D+02 -0.654336D+01
      3  -0.353455D+01  0.400972D+01  0.112617D+02 -0.773012D+01  0.603994D+01
      4   0.317439D+01 -0.398860D+01 -0.255840D+01 -0.502963D+00 -0.341131D+01
      5   0.686468D+01 -0.439855D+01 -0.114671D+02  0.146228D+02 -0.502682D+01
      6  -0.911863D+00  0.506768D+01  0.372258D+01  0.826814D+00  0.534729D+01
               171 
      1  -0.902786D+01
      2  -0.236350D+02
      3   0.326628D+02
      4  -0.164668D+01
      5  -0.265441D+02
      6  -0.364719D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.138885D+01      0.353011D+01      0.117752D+02
   x         -0.138051D+01     -0.350890D+01     -0.117044D+02
   y          0.120940D+00      0.307399D+00      0.102537D+01
   z          0.920778D-01      0.234038D+00      0.780668D+00

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.775835D+02      0.114967D+02      0.127918D+02
   aniso      0.170392D+02      0.252495D+01      0.280938D+01
   xx         0.873560D+02      0.129448D+02      0.144031D+02
   yx         0.237664D+01      0.352182D+00      0.391856D+00
   yy         0.740382D+02      0.109713D+02      0.122073D+02
   zx         0.408341D+01      0.605099D+00      0.673264D+00
   zy         0.101509D+01      0.150421D+00      0.167366D+00
   zz         0.713563D+02      0.105739D+02      0.117651D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.821963D+02      0.121802D+02      0.135523D+02
   aniso      0.176659D+02      0.261782D+01      0.291272D+01
   xx         0.923880D+02      0.136905D+02      0.152327D+02
   yx         0.217764D+01      0.322692D+00      0.359044D+00
   yy         0.785867D+02      0.116453D+02      0.129572D+02
   zx         0.423206D+01      0.627126D+00      0.697772D+00
   zy         0.112433D+01      0.166608D+00      0.185377D+00
   zz         0.756141D+02      0.112049D+02      0.124671D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     8         -1.55437010         -1.74497195         -2.18063241
     6          0.37768643         -0.15391781         -2.68318866
     8          1.24977350          0.13306867         -4.75163775
     6          1.11616825          1.25650837         -0.26329880
     6         -0.00310995         -0.40101639          1.83007081
     6         -2.29324872         -1.53288588          0.43907627
     8         -0.07542417          3.66815660         -0.31080882
     1          3.16790422          1.44562121         -0.12806063
     6         -0.76986026          1.03577573          4.20354551
     6          1.89345626         -2.49931554          2.46239409
     1         -3.94135709         -0.29897836          0.54428798
     1         -2.79563854         -3.41649324          1.09591365
     1          0.43444072          4.51892883         -1.84140311
     1         -2.05346140          2.58054691          3.76304098
     1          0.88550229          1.82725366          5.14449394
     1         -1.70058522         -0.23901202          5.53418525
     1          2.44070756         -3.57130167          0.78601799
     1          1.07255014         -3.82032819          3.81599103
     1          3.60355101         -1.70715325          3.29857708

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.138885D+01      0.353011D+01      0.117752D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.138885D+01      0.353011D+01      0.117752D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.775835D+02      0.114967D+02      0.127918D+02
   aniso      0.170392D+02      0.252495D+01      0.280938D+01
   xx         0.722483D+02      0.107061D+02      0.119121D+02
   yx         0.179840D+01      0.266495D+00      0.296516D+00
   yy         0.742555D+02      0.110035D+02      0.122431D+02
   zx        -0.524639D+01     -0.777434D+00     -0.865012D+00
   zy        -0.295332D+01     -0.437636D+00     -0.486936D+00
   zz         0.862468D+02      0.127805D+02      0.142202D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  532.0nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.821963D+02      0.121802D+02      0.135523D+02
   aniso      0.176659D+02      0.261782D+01      0.291272D+01
   xx         0.765491D+02      0.113434D+02      0.126212D+02
   yx         0.192870D+01      0.285804D+00      0.318000D+00
   yy         0.787519D+02      0.116698D+02      0.129844D+02
   zx        -0.542213D+01     -0.803476D+00     -0.893988D+00
   zy        -0.277562D+01     -0.411304D+00     -0.457638D+00
   zz         0.912878D+02      0.135275D+02      0.150513D+02

 ----------------------------------------------------------------------
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 WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE
 MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN
 IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.
 Job cpu time:       0 days  2 hours 29 minutes 41.5 seconds.
 Elapsed time:       0 days  0 hours 18 minutes 49.5 seconds.
 File lengths (MBytes):  RWF=    230 Int=      0 D2E=      0 Chk=      9 Scr=      2
 Normal termination of Gaussian 16 at Fri Jul 16 13:28:55 2021.
